GENERAL INFO

Title: 000107281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85227
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: -423.841998714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1098 0.1846 -0.5802 0.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7151 -61.2381 -52.8829 -13.8881 -3.1365 -0.9312

JOB |

Energies

Energy Value Units
SCF Done: -423.841976048 Eh
Zero-point correction 0.174198 Eh
Thermal correction to Energy 0.185756 Eh
Thermal correction to Enthalpy 0.186701 Eh
Thermal correction to Gibbs Free Energy 0.135439 Eh
Sum of electronic and zero-point Energies -423.667778 Eh
Sum of electronic and thermal Energies -423.656220 Eh
Sum of electronic and thermal Enthalpies -423.655275 Eh
Sum of electronic and thermal Free Energies -423.706537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1230 -0.3025 0.5259 0.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0023 -61.6664 -54.1566 12.5092 5.7256 -3.3981

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