GENERAL INFO

Title: 000066311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39520
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: -423.836917443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3777 1.7408 -0.0039 1.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8911 -59.4080 -55.2491 2.3860 -0.0072 0.0122

JOB |

Energies

Energy Value Units
SCF Done: -423.836914155 Eh
Zero-point correction 0.176012 Eh
Thermal correction to Energy 0.187148 Eh
Thermal correction to Enthalpy 0.188093 Eh
Thermal correction to Gibbs Free Energy 0.138248 Eh
Sum of electronic and zero-point Energies -423.660902 Eh
Sum of electronic and thermal Energies -423.649766 Eh
Sum of electronic and thermal Enthalpies -423.648822 Eh
Sum of electronic and thermal Free Energies -423.698666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3984 -1.7362 0.0003 1.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7709 -59.5765 -55.2490 2.2718 -0.0007 -0.0002

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