GENERAL INFO

Title: 000085071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54500
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: -423.825419429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4136 0.8301 -1.3015 1.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0392 -55.1689 -57.6343 1.5384 -0.8213 3.8077

JOB |

Energies

Energy Value Units
SCF Done: -423.825405387 Eh
Zero-point correction 0.175931 Eh
Thermal correction to Energy 0.186936 Eh
Thermal correction to Enthalpy 0.187880 Eh
Thermal correction to Gibbs Free Energy 0.137783 Eh
Sum of electronic and zero-point Energies -423.649475 Eh
Sum of electronic and thermal Energies -423.638470 Eh
Sum of electronic and thermal Enthalpies -423.637525 Eh
Sum of electronic and thermal Free Energies -423.687622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3722 0.6677 -1.4034 1.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9016 -54.3093 -58.6794 1.1440 -0.6466 3.4379

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