GENERAL INFO

Title: 000138525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6
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 CI NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -79.6912210816 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
-15.0444 -14.5726 -14.5724 -0.0001 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -79.6912210816 Eh
Zero-point correction 0.073597 Eh
Thermal correction to Energy 0.077110 Eh
Thermal correction to Enthalpy 0.078055 Eh
Thermal correction to Gibbs Free Energy 0.050431 Eh
Sum of electronic and zero-point Energies -79.617624 Eh
Sum of electronic and thermal Energies -79.614111 Eh
Sum of electronic and thermal Enthalpies -79.613166 Eh
Sum of electronic and thermal Free Energies -79.640790 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
-15.0444 -14.5726 -14.5724 -0.0001 0.0001 0.0000

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