GENERAL INFO

Title: Monoterpenes-06-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193096
Program: Gaussian 16 ES64L-G16RevA.03
Author: Pahima, Efrat
Formula: C10H16
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP RCCSD RMP4SDTQ RMP2-Full RHF G4
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -390.713671992 Eh
Zero-point correction 0.234370 Eh
Thermal correction to Energy 0.245413 Eh
Thermal correction to Enthalpy 0.246357 Eh
Thermal correction to Gibbs Free Energy 0.198010 Eh
Sum of electronic and zero-point Energies -390.479302 Eh
Sum of electronic and thermal Energies -390.468259 Eh
Sum of electronic and thermal Enthalpies -390.467315 Eh
Sum of electronic and thermal Free Energies -390.515662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1733 -0.2363 -0.0088 0.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9144 -61.6607 -64.2931 -0.1237 0.5427 0.0810

JOB |

Energies

Energy Value Units
SCF Done: -390.713671992 Eh
Zero-point correction 0.234370 Eh
Thermal correction to Energy 0.245413 Eh
Thermal correction to Enthalpy 0.246357 Eh
Thermal correction to Gibbs Free Energy 0.198009 Eh
Sum of electronic and zero-point Energies -390.479302 Eh
Sum of electronic and thermal Energies -390.468259 Eh
Sum of electronic and thermal Enthalpies -390.467315 Eh
Sum of electronic and thermal Free Energies -390.515663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1733 -0.2363 -0.0088 0.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9144 -61.6607 -64.2931 -0.1237 0.5427 0.0810

JOB |

Energies

Energy Value Units
SCF Done: -387.972045885 Eh

alpha-alpha T2 = 0.5700602923e-01 E2 = -0.1611015699e+00
alpha-beta T2 = 0.3386454271e+00 E2 = -0.9755793100e+00
beta-beta T2 = 0.5700602923e-01 E2 = -0.1611015699e+00
ANorm 0.1205262414e+01
E2 -0.1297782450e+01
EUMP2 -0.38926982833438e+03
Energy Value Units
HF -387.9720459 Eh
MP2 -389.2698283 Eh
MP3 -389.3462661 Eh
MP4D -389.3796052 Eh
MP4DQ -389.3523263 Eh
MP4SDTQ -389.4159646 Eh
MP4SDQ -389.3645108 Eh
CCSD -389.3661284 Eh
CCSD(T) -389.4179575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1053 -0.1875 -0.0148 0.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9857 -62.1522 -66.1430 -0.1599 0.6345 0.0958

JOB |

Energies

Energy Value Units
SCF Done: -387.978750397 Eh

alpha-alpha T2 = 0.5876842780e-01 E2 = -0.1634043067e+00
alpha-beta T2 = 0.3440992294e+00 E2 = -0.9840584214e+00
beta-beta T2 = 0.5876842780e-01 E2 = -0.1634043067e+00
ANorm 0.1208981425e+01
E2 -0.1310867035e+01
EUMP2 -0.38928961743172e+03
Energy Value Units
HF -387.9787504 Eh
MP2 -389.2896174 Eh
MP3 -389.3647096 Eh
MP4D -389.3984632 Eh
MP4DQ -389.3703044 Eh
MP4SDQ -389.3830827 Eh
MP4SDTQ -389.4368587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1340 -0.3184 -0.0167 0.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4482 -63.1067 -67.3410 -0.0582 0.7664 0.1370

JOB |

Energies

Energy Value Units
SCF Done: -388.017240581 Eh

alpha-alpha T2 = 0.6575016959e-01 E2 = -0.1881044547e+00
alpha-beta T2 = 0.3920926004e+00 E2 = -0.1217332440e+01
beta-beta T2 = 0.6575016959e-01 E2 = -0.1881044547e+00
ANorm 0.1234339070e+01
E2 -0.1593541349e+01
EUMP2 -0.38961078192967e+03
Energy Value Units
HF -388.0172406 Eh
MP2 -389.6107819 Eh
MP3 -389.6963581 Eh
MP4D -389.7336843 Eh
MP4DQ -389.691818 Eh
MP4SDQ -389.7033752 Eh
MP4SDTQ -389.7755848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1137 -0.1940 -0.0207 0.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5776 -61.9278 -65.4578 -0.1576 0.6343 0.0900

JOB |

Energies

Energy Value Units
SCF Done: -388.094936378 Eh

alpha-alpha T2 = 0.7010390300e-01 E2 = -0.2180986560e+00
alpha-beta T2 = 0.4181526658e+00 E2 = -0.1675237190e+01
beta-beta T2 = 0.7010390300e-01 E2 = -0.2180986560e+00
ANorm 0.1248343091e+01
E2 -0.2111434502e+01
EUMP2 -0.39020637088044e+03
Energy Value Units
HF -388.0949364 Eh
MP2 -390.2063709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1438 -0.3410 -0.0154 0.3704

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8231 -62.7450 -66.6749 -0.0515 0.7577 0.1131

JOB |

Energies

Energy Value Units
SCF Done: -388.125480330 Eh

Energy Value Units
HF -388.1254803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1412 -0.3347 -0.0167 0.3636

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8839 -62.7560 -66.5913 -0.0538 0.7538 0.1170

JOB |

Energies

Energy Value Units
SCF Done: -388.131502524 Eh

Energy Value Units
HF -388.1315025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1400 -0.3367 -0.0171 0.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8807 -62.7627 -66.5669 -0.0531 0.7550 0.1144

Report data Creative Commons License
This HTML file Creative Commons License