GENERAL INFO

Title: Monoterpenes-34-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193068
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: -390.702047849 Eh
Zero-point correction 0.230470 Eh
Thermal correction to Energy 0.243208 Eh
Thermal correction to Enthalpy 0.244152 Eh
Thermal correction to Gibbs Free Energy 0.191592 Eh
Sum of electronic and zero-point Energies -390.471578 Eh
Sum of electronic and thermal Energies -390.458840 Eh
Sum of electronic and thermal Enthalpies -390.457896 Eh
Sum of electronic and thermal Free Energies -390.510456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 0.3401 0.0000 0.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2154 -60.3066 -65.4830 -0.7169 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -390.702047849 Eh
Zero-point correction 0.230470 Eh
Thermal correction to Energy 0.243208 Eh
Thermal correction to Enthalpy 0.244152 Eh
Thermal correction to Gibbs Free Energy 0.191592 Eh
Sum of electronic and zero-point Energies -390.471578 Eh
Sum of electronic and thermal Energies -390.458840 Eh
Sum of electronic and thermal Enthalpies -390.457896 Eh
Sum of electronic and thermal Free Energies -390.510456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 0.3401 -0.0000 0.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2154 -60.3066 -65.4830 -0.7169 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -387.953326719 Eh

alpha-alpha T2 = 0.5684141906e-01 E2 = -0.1589055845e+00
alpha-beta T2 = 0.3439164649e+00 E2 = -0.9720838899e+00
beta-beta T2 = 0.5684141906e-01 E2 = -0.1589055845e+00
ANorm 0.1207310773e+01
E2 -0.1289895059e+01
EUMP2 -0.38924322177831e+03
Energy Value Units
HF -387.9533267 Eh
MP2 -389.2432218 Eh
MP3 -389.3211828 Eh
MP4D -389.3552815 Eh
MP4DQ -389.3271068 Eh
MP4SDTQ -389.3920202 Eh
MP4SDQ -389.3400342 Eh
CCSD -389.3419639 Eh
CCSD(T) -389.3945773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0282 0.2810 0.0000 0.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6098 -60.6417 -67.7356 -0.7897 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -387.961613768 Eh

alpha-alpha T2 = 0.5856614285e-01 E2 = -0.1609797943e+00
alpha-beta T2 = 0.3494186706e+00 E2 = -0.9798055885e+00
beta-beta T2 = 0.5856614285e-01 E2 = -0.1609797943e+00
ANorm 0.1211012368e+01
E2 -0.1301765177e+01
EUMP2 -0.38926337894554e+03
Energy Value Units
HF -387.9616138 Eh
MP2 -389.2633789 Eh
MP3 -389.3401575 Eh
MP4D -389.3745429 Eh
MP4DQ -389.3454485 Eh
MP4SDQ -389.3588176 Eh
MP4SDTQ -389.4130598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 0.3486 0.0000 0.3500

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9278 -61.3817 -69.2464 -0.8393 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -388.000814155 Eh

alpha-alpha T2 = 0.6565926115e-01 E2 = -0.1853165758e+00
alpha-beta T2 = 0.3974446489e+00 E2 = -0.1211321508e+01
beta-beta T2 = 0.6565926115e-01 E2 = -0.1853165758e+00
ANorm 0.1236431628e+01
E2 -0.1581954660e+01
EUMP2 -0.38958276881507e+03
Energy Value Units
HF -388.0008142 Eh
MP2 -389.5827688 Eh
MP3 -389.6706301 Eh
MP4D -389.7084483 Eh
MP4DQ -389.6654512 Eh
MP4SDQ -389.6775343 Eh
MP4SDTQ -389.7499158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0528 0.2970 0.0000 0.3016

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1563 -60.4335 -66.9416 -0.8501 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -388.081115667 Eh

alpha-alpha T2 = 0.7022126025e-01 E2 = -0.2154460623e+00
alpha-beta T2 = 0.4242551640e+00 E2 = -0.1669590622e+01
beta-beta T2 = 0.7022126025e-01 E2 = -0.2154460623e+00
ANorm 0.1250878765e+01
E2 -0.2100482747e+01
EUMP2 -0.39018159841399e+03
Energy Value Units
HF -388.0811157 Eh
MP2 -390.1815984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0368 0.3783 0.0000 0.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1150 -60.9721 -68.5716 -0.8755 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -388.112271300 Eh

Energy Value Units
HF -388.1122713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0345 0.3717 0.0000 0.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2777 -61.0257 -68.3980 -0.8534 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -388.118363937 Eh

Energy Value Units
HF -388.1183639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0306 0.3725 0.0000 0.3737

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2717 -61.0445 -68.3642 -0.8598 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License