GENERAL INFO

Title: 000173530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.873772075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5563 -1.7383 1.0502 2.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4536 -85.7976 -86.1264 7.1037 -1.7130 2.6660

JOB |

Energies

Energy Value Units
SCF Done: -618.873782094 Eh
Zero-point correction 0.291807 Eh
Thermal correction to Energy 0.309518 Eh
Thermal correction to Enthalpy 0.310463 Eh
Thermal correction to Gibbs Free Energy 0.242663 Eh
Sum of electronic and zero-point Energies -618.581975 Eh
Sum of electronic and thermal Energies -618.564264 Eh
Sum of electronic and thermal Enthalpies -618.563319 Eh
Sum of electronic and thermal Free Energies -618.631119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6099 1.7645 0.9743 2.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8622 -85.8475 -85.9020 7.3935 1.4744 -2.6970

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