GENERAL INFO

Title: 000036502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23767
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: -423.816954115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4150 -1.4093 1.3045 1.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5217 -51.9629 -57.8786 -4.0031 1.5330 3.6002

JOB |

Energies

Energy Value Units
SCF Done: -423.816905607 Eh
Zero-point correction 0.176261 Eh
Thermal correction to Energy 0.187098 Eh
Thermal correction to Enthalpy 0.188042 Eh
Thermal correction to Gibbs Free Energy 0.137762 Eh
Sum of electronic and zero-point Energies -423.640645 Eh
Sum of electronic and thermal Energies -423.629808 Eh
Sum of electronic and thermal Enthalpies -423.628864 Eh
Sum of electronic and thermal Free Energies -423.679144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -1.6535 -1.0611 1.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3910 -55.3822 -56.4615 4.1040 0.0192 -4.2456

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