GENERAL INFO

Title: Monoterpenes-44-G4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/193058
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: -390.682186000 Eh
Zero-point correction 0.231265 Eh
Thermal correction to Energy 0.243498 Eh
Thermal correction to Enthalpy 0.244442 Eh
Thermal correction to Gibbs Free Energy 0.192150 Eh
Sum of electronic and zero-point Energies -390.450921 Eh
Sum of electronic and thermal Energies -390.438688 Eh
Sum of electronic and thermal Enthalpies -390.437744 Eh
Sum of electronic and thermal Free Energies -390.490036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4194 0.2196 0.2186 0.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4661 -61.8190 -64.0539 1.3913 -0.1192 -1.1511

JOB |

Energies

Energy Value Units
SCF Done: -390.682186000 Eh
Zero-point correction 0.231265 Eh
Thermal correction to Energy 0.243498 Eh
Thermal correction to Enthalpy 0.244442 Eh
Thermal correction to Gibbs Free Energy 0.192150 Eh
Sum of electronic and zero-point Energies -390.450921 Eh
Sum of electronic and thermal Energies -390.438688 Eh
Sum of electronic and thermal Enthalpies -390.437744 Eh
Sum of electronic and thermal Free Energies -390.490036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4194 0.2196 0.2186 0.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4660 -61.8190 -64.0539 1.3913 -0.1192 -1.1511

JOB |

Energies

Energy Value Units
SCF Done: -387.939855363 Eh

alpha-alpha T2 = 0.5581786005e-01 E2 = -0.1574997376e+00
alpha-beta T2 = 0.3421829333e+00 E2 = -0.9708802290e+00
beta-beta T2 = 0.5581786005e-01 E2 = -0.1574997376e+00
ANorm 0.1205744025e+01
E2 -0.1285879704e+01
EUMP2 -0.38922573506668e+03
Energy Value Units
HF -387.9398554 Eh
MP2 -389.2257351 Eh
MP3 -389.306733 Eh
MP4D -389.3403289 Eh
MP4DQ -389.3132051 Eh
MP4SDTQ -389.3759896 Eh
MP4SDQ -389.3259001 Eh
CCSD -389.3282659 Eh
CCSD(T) -389.3797316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3165 0.2230 0.1892 0.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6768 -62.6726 -65.7117 0.9489 -0.3518 -1.4306

JOB |

Energies

Energy Value Units
SCF Done: -387.950006417 Eh

alpha-alpha T2 = 0.5766099853e-01 E2 = -0.1597348446e+00
alpha-beta T2 = 0.3477236022e+00 E2 = -0.9787424142e+00
beta-beta T2 = 0.5766099853e-01 E2 = -0.1597348446e+00
ANorm 0.1209564219e+01
E2 -0.1298212103e+01
EUMP2 -0.38924821852078e+03
Energy Value Units
HF -387.9500064 Eh
MP2 -389.2482185 Eh
MP3 -389.3279062 Eh
MP4D -389.3617133 Eh
MP4DQ -389.3336426 Eh
MP4SDQ -389.3467229 Eh
MP4SDTQ -389.3991339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4182 0.2014 0.2314 0.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2693 -63.8103 -67.2364 1.3529 -0.3990 -1.6300

JOB |

Energies

Energy Value Units
SCF Done: -387.987534519 Eh

alpha-alpha T2 = 0.6454547369e-01 E2 = -0.1838172422e+00
alpha-beta T2 = 0.3957733520e+00 E2 = -0.1210262170e+01
beta-beta T2 = 0.6454547369e-01 E2 = -0.1838172422e+00
ANorm 0.1234853959e+01
E2 -0.1577896654e+01
EUMP2 -0.38956543117347e+03
Energy Value Units
HF -387.9875345 Eh
MP2 -389.5654312 Eh
MP3 -389.656745 Eh
MP4D -389.6939687 Eh
MP4DQ -389.6521315 Eh
MP4SDQ -389.6639584 Eh
MP4SDTQ -389.7341289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3334 0.2409 0.1953 0.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5585 -62.2988 -65.0863 1.1099 -0.3035 -1.3704

JOB |

Energies

Energy Value Units
SCF Done: -388.069687025 Eh

alpha-alpha T2 = 0.6917705316e-01 E2 = -0.2140050838e+00
alpha-beta T2 = 0.4224518467e+00 E2 = -0.1668233127e+01
beta-beta T2 = 0.6917705316e-01 E2 = -0.2140050838e+00
ANorm 0.1249322197e+01
E2 -0.2096243295e+01
EUMP2 -0.39016593031937e+03
Energy Value Units
HF -388.069687 Eh
MP2 -390.1659303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4538 0.2138 0.2443 0.5580

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9217 -63.2970 -66.5765 1.5212 -0.3892 -1.5659

JOB |

Energies

Energy Value Units
SCF Done: -388.100709644 Eh

Energy Value Units
HF -388.1007096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4576 0.2147 0.2400 0.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9824 -63.3076 -66.4783 1.5226 -0.3643 -1.5649

JOB |

Energies

Energy Value Units
SCF Done: -388.106780065 Eh

Energy Value Units
HF -388.1067801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4584 0.2122 0.2392 0.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9898 -63.3038 -66.4540 1.5271 -0.3710 -1.5489

Report data Creative Commons License
This HTML file Creative Commons License