GENERAL INFO

Title: 000093661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 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: -620.091532319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6884 -1.5254 0.7230 1.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6111 -91.9470 -88.3500 2.5840 1.0296 2.3624

JOB |

Energies

Energy Value Units
SCF Done: -620.091543290 Eh
Zero-point correction 0.315650 Eh
Thermal correction to Energy 0.333718 Eh
Thermal correction to Enthalpy 0.334662 Eh
Thermal correction to Gibbs Free Energy 0.266458 Eh
Sum of electronic and zero-point Energies -619.775893 Eh
Sum of electronic and thermal Energies -619.757825 Eh
Sum of electronic and thermal Enthalpies -619.756881 Eh
Sum of electronic and thermal Free Energies -619.825085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6856 -1.5739 0.6131 1.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6172 -92.4893 -88.0226 2.5341 1.2185 2.1119

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