GENERAL INFO

Title: 000078365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -423.849705789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1002 -1.0984 -1.1291 1.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9714 -55.9701 -57.1145 -1.9397 -1.8864 -3.0146

JOB |

Energies

Energy Value Units
SCF Done: -423.849710920 Eh
Zero-point correction 0.179478 Eh
Thermal correction to Energy 0.188379 Eh
Thermal correction to Enthalpy 0.189323 Eh
Thermal correction to Gibbs Free Energy 0.144721 Eh
Sum of electronic and zero-point Energies -423.670232 Eh
Sum of electronic and thermal Energies -423.661332 Eh
Sum of electronic and thermal Enthalpies -423.660388 Eh
Sum of electronic and thermal Free Energies -423.704990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0381 -1.1659 -1.0632 1.5784

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7853 -56.5294 -56.7188 -1.7233 -1.1755 -3.1430

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