GENERAL INFO

Title: 000022539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2
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: -499.939199347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1370 1.0338 1.1528 1.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3653 -57.3950 -70.1344 4.7912 6.6889 0.2737

JOB |

Energies

Energy Value Units
SCF Done: -499.939204260 Eh
Zero-point correction 0.189701 Eh
Thermal correction to Energy 0.200814 Eh
Thermal correction to Enthalpy 0.201758 Eh
Thermal correction to Gibbs Free Energy 0.152303 Eh
Sum of electronic and zero-point Energies -499.749503 Eh
Sum of electronic and thermal Energies -499.738391 Eh
Sum of electronic and thermal Enthalpies -499.737446 Eh
Sum of electronic and thermal Free Energies -499.786901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1407 -0.9981 -1.1803 1.9211

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0493 -57.4647 -69.8272 -4.4453 -6.6169 0.8490

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