GENERAL INFO

Title: 000028322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 1
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: -581.817961651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6780 0.4885 0.3443 0.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8687 -76.0381 -89.7238 -4.1649 -3.5250 2.0317

JOB |

Energies

Energy Value Units
SCF Done: -581.817955972 Eh
Zero-point correction 0.296741 Eh
Thermal correction to Energy 0.312501 Eh
Thermal correction to Enthalpy 0.313446 Eh
Thermal correction to Gibbs Free Energy 0.252782 Eh
Sum of electronic and zero-point Energies -581.521215 Eh
Sum of electronic and thermal Energies -581.505455 Eh
Sum of electronic and thermal Enthalpies -581.504510 Eh
Sum of electronic and thermal Free Energies -581.565174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6657 -0.5264 -0.3116 0.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7942 -75.6134 -89.9201 4.3459 3.2839 1.1317

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