GENERAL INFO

Title: 000112218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88145
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: -581.747710192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1292 1.4128 -1.2717 1.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5477 -91.5972 -82.0220 8.0135 -4.8446 1.6628

JOB |

Energies

Energy Value Units
SCF Done: -581.747668187 Eh
Zero-point correction 0.296808 Eh
Thermal correction to Energy 0.311786 Eh
Thermal correction to Enthalpy 0.312730 Eh
Thermal correction to Gibbs Free Energy 0.252055 Eh
Sum of electronic and zero-point Energies -581.450860 Eh
Sum of electronic and thermal Energies -581.435882 Eh
Sum of electronic and thermal Enthalpies -581.434938 Eh
Sum of electronic and thermal Free Energies -581.495613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 0.8828 1.6837 1.9050

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5048 -89.0855 -84.6414 -5.6915 -7.1388 -4.3079

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