GENERAL INFO

Title: 000093850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -621.022448879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1263 -2.2867 -1.3732 2.8954

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4686 -94.3838 -93.9135 1.8140 2.0627 -1.7002

JOB |

Energies

Energy Value Units
SCF Done: -621.022521418 Eh
Zero-point correction 0.322597 Eh
Thermal correction to Energy 0.339860 Eh
Thermal correction to Enthalpy 0.340804 Eh
Thermal correction to Gibbs Free Energy 0.278356 Eh
Sum of electronic and zero-point Energies -620.699925 Eh
Sum of electronic and thermal Energies -620.682662 Eh
Sum of electronic and thermal Enthalpies -620.681718 Eh
Sum of electronic and thermal Free Energies -620.744166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2806 2.2524 -1.2933 2.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3990 -94.7215 -93.5118 0.8337 -2.4518 1.8036

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