GENERAL INFO

Title: 000110982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -461.901273239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7424 1.8015 -1.2569 2.8038

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5904 -61.9946 -65.3774 1.8149 5.4128 -6.1685

JOB |

Energies

Energy Value Units
SCF Done: -461.901246213 Eh
Zero-point correction 0.183240 Eh
Thermal correction to Energy 0.193752 Eh
Thermal correction to Enthalpy 0.194696 Eh
Thermal correction to Gibbs Free Energy 0.146452 Eh
Sum of electronic and zero-point Energies -461.718006 Eh
Sum of electronic and thermal Energies -461.707494 Eh
Sum of electronic and thermal Enthalpies -461.706550 Eh
Sum of electronic and thermal Free Energies -461.754794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8968 -0.5517 1.9896 2.8037

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9387 -70.0871 -58.6321 -3.4641 -3.3374 -2.4631

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