GENERAL INFO

Title: 000084828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54629
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: -423.831501097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5237 -0.9954 0.0765 2.7140

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7862 -59.5102 -55.6966 5.9398 -3.4720 1.2058

JOB |

Energies

Energy Value Units
SCF Done: -423.831511886 Eh
Zero-point correction 0.175696 Eh
Thermal correction to Energy 0.186872 Eh
Thermal correction to Enthalpy 0.187816 Eh
Thermal correction to Gibbs Free Energy 0.136709 Eh
Sum of electronic and zero-point Energies -423.655816 Eh
Sum of electronic and thermal Energies -423.644640 Eh
Sum of electronic and thermal Enthalpies -423.643696 Eh
Sum of electronic and thermal Free Energies -423.694803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4552 1.1561 -0.0096 2.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0996 -60.1522 -55.4798 4.8496 3.1891 -1.0472

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