GENERAL INFO

Title: 000104428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83081
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: -423.812013345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0196 -5.7070 -0.2232 5.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2212 -60.3795 -52.8551 -0.0648 -0.0552 -0.3849

JOB |

Energies

Energy Value Units
SCF Done: -423.812019567 Eh
Zero-point correction 0.174879 Eh
Thermal correction to Energy 0.185911 Eh
Thermal correction to Enthalpy 0.186855 Eh
Thermal correction to Gibbs Free Energy 0.136232 Eh
Sum of electronic and zero-point Energies -423.637140 Eh
Sum of electronic and thermal Energies -423.626109 Eh
Sum of electronic and thermal Enthalpies -423.625165 Eh
Sum of electronic and thermal Free Energies -423.675787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -5.7114 -0.0003 5.7114

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2217 -60.7784 -52.8365 -0.0002 -0.0474 0.0019

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