GENERAL INFO

Title: 000021259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14449
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: -545.930597981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0825 0.0000 0.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3132 -84.3726 -91.1867 0.0002 -0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -545.930597981 Eh
Zero-point correction 0.319091 Eh
Thermal correction to Energy 0.334792 Eh
Thermal correction to Enthalpy 0.335736 Eh
Thermal correction to Gibbs Free Energy 0.276931 Eh
Sum of electronic and zero-point Energies -545.611507 Eh
Sum of electronic and thermal Energies -545.595806 Eh
Sum of electronic and thermal Enthalpies -545.594862 Eh
Sum of electronic and thermal Free Energies -545.653667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0825 0.0000 0.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3132 -84.3612 -91.1867 0.0000 0.0006 0.0001

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