GENERAL INFO

Title: 000025211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22
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: -545.930593072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5845 -83.2378 -91.1829 1.5452 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -545.930596700 Eh
Zero-point correction 0.319095 Eh
Thermal correction to Energy 0.335747 Eh
Thermal correction to Enthalpy 0.336691 Eh
Thermal correction to Gibbs Free Energy 0.274725 Eh
Sum of electronic and zero-point Energies -545.611502 Eh
Sum of electronic and thermal Energies -545.594849 Eh
Sum of electronic and thermal Enthalpies -545.593905 Eh
Sum of electronic and thermal Free Energies -545.655872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6139 -83.2083 -91.1829 1.5511 0.0002 -0.0001

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