GENERAL INFO

Title: 000140414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72732
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: -461.912592469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3449 -0.4188 -1.3046 1.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9968 -58.8936 -63.1902 -1.8146 -5.4551 -1.6555

JOB |

Energies

Energy Value Units
SCF Done: -461.912585355 Eh
Zero-point correction 0.187040 Eh
Thermal correction to Energy 0.195888 Eh
Thermal correction to Enthalpy 0.196832 Eh
Thermal correction to Gibbs Free Energy 0.152467 Eh
Sum of electronic and zero-point Energies -461.725545 Eh
Sum of electronic and thermal Energies -461.716697 Eh
Sum of electronic and thermal Enthalpies -461.715753 Eh
Sum of electronic and thermal Free Energies -461.760118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3103 0.4133 -1.3411 1.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6784 -58.8883 -63.5567 -1.7056 5.3504 1.7087

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