GENERAL INFO

Title: 000112172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88164
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: -461.878660246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3396 2.7962 0.9030 2.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7842 -61.8766 -59.4061 -4.9544 1.3199 -0.3100

JOB |

Energies

Energy Value Units
SCF Done: -461.878630766 Eh
Zero-point correction 0.181976 Eh
Thermal correction to Energy 0.193353 Eh
Thermal correction to Enthalpy 0.194297 Eh
Thermal correction to Gibbs Free Energy 0.144569 Eh
Sum of electronic and zero-point Energies -461.696655 Eh
Sum of electronic and thermal Energies -461.685278 Eh
Sum of electronic and thermal Enthalpies -461.684334 Eh
Sum of electronic and thermal Free Energies -461.734062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4692 2.7383 1.0150 2.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1189 -62.6892 -59.6942 -4.6374 1.0478 -0.4694

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