GENERAL INFO

Title: 000019023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13147
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: -461.861745451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5529 2.0436 4.1451 4.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0252 -58.9332 -60.6775 0.6102 3.5786 -2.4044

JOB |

Energies

Energy Value Units
SCF Done: -461.861704355 Eh
Zero-point correction 0.178765 Eh
Thermal correction to Energy 0.191235 Eh
Thermal correction to Enthalpy 0.192180 Eh
Thermal correction to Gibbs Free Energy 0.138044 Eh
Sum of electronic and zero-point Energies -461.682940 Eh
Sum of electronic and thermal Energies -461.670469 Eh
Sum of electronic and thermal Enthalpies -461.669525 Eh
Sum of electronic and thermal Free Energies -461.723660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6253 -2.5070 3.8716 4.6546

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5637 -59.2471 -61.4268 0.2379 -3.8484 2.3533

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