GENERAL INFO

Title: 000015559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11379
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: -423.843647327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0830 0.2603 -2.7808 2.7942

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7721 -59.3592 -55.6342 11.5446 2.7810 -1.1392

JOB |

Energies

Energy Value Units
SCF Done: -423.843654385 Eh
Zero-point correction 0.174786 Eh
Thermal correction to Energy 0.186084 Eh
Thermal correction to Enthalpy 0.187029 Eh
Thermal correction to Gibbs Free Energy 0.136168 Eh
Sum of electronic and zero-point Energies -423.668869 Eh
Sum of electronic and thermal Energies -423.657570 Eh
Sum of electronic and thermal Enthalpies -423.656626 Eh
Sum of electronic and thermal Free Energies -423.707487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 0.0856 2.7929 2.7943

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8393 -60.6183 -54.5826 -11.4302 -1.5674 -0.3418

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