GENERAL INFO

Title: 000025324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17597
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: -618.934212932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0888 -1.0119 -1.5000 2.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6278 -86.7159 -87.8329 -2.2944 -6.2480 -3.5103

JOB |

Energies

Energy Value Units
SCF Done: -618.934208338 Eh
Zero-point correction 0.299289 Eh
Thermal correction to Energy 0.313311 Eh
Thermal correction to Enthalpy 0.314255 Eh
Thermal correction to Gibbs Free Energy 0.257547 Eh
Sum of electronic and zero-point Energies -618.634919 Eh
Sum of electronic and thermal Energies -618.620897 Eh
Sum of electronic and thermal Enthalpies -618.619953 Eh
Sum of electronic and thermal Free Energies -618.676661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0452 1.0621 -1.4963 2.1118

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3277 -86.8829 -88.0821 -2.3446 6.1005 3.6383

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