GENERAL INFO

Title: 000070273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47235
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: -423.856896241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1031 -1.3349 1.1312 2.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0256 -57.0439 -54.9132 4.5097 -3.8005 2.6619

JOB |

Energies

Energy Value Units
SCF Done: -423.856871971 Eh
Zero-point correction 0.178766 Eh
Thermal correction to Energy 0.187896 Eh
Thermal correction to Enthalpy 0.188840 Eh
Thermal correction to Gibbs Free Energy 0.142740 Eh
Sum of electronic and zero-point Energies -423.678106 Eh
Sum of electronic and thermal Energies -423.668976 Eh
Sum of electronic and thermal Enthalpies -423.668032 Eh
Sum of electronic and thermal Free Energies -423.714132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0630 -1.4437 1.0314 2.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7533 -57.7625 -54.4554 4.4483 -3.4918 2.5769

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