GENERAL INFO

Title: 000067512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 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: -348.652719881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5986 -0.0003 1.1884 2.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9554 -46.2779 -48.3388 0.0014 -3.4213 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -348.652726441 Eh
Zero-point correction 0.176323 Eh
Thermal correction to Energy 0.183675 Eh
Thermal correction to Enthalpy 0.184619 Eh
Thermal correction to Gibbs Free Energy 0.145147 Eh
Sum of electronic and zero-point Energies -348.476404 Eh
Sum of electronic and thermal Energies -348.469052 Eh
Sum of electronic and thermal Enthalpies -348.468107 Eh
Sum of electronic and thermal Free Energies -348.507579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5786 0.0000 1.2312 2.8575

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0462 -46.2778 -48.4614 0.0000 3.6185 0.0000

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