GENERAL INFO

Title: 000067171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 2
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: -189.059735431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7198 -2.7453 -0.0011 3.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8154 -23.0803 -27.1497 -4.9284 -0.0016 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -189.059736872 Eh
Zero-point correction 0.084240 Eh
Thermal correction to Energy 0.088650 Eh
Thermal correction to Enthalpy 0.089594 Eh
Thermal correction to Gibbs Free Energy 0.057808 Eh
Sum of electronic and zero-point Energies -188.975497 Eh
Sum of electronic and thermal Energies -188.971087 Eh
Sum of electronic and thermal Enthalpies -188.970143 Eh
Sum of electronic and thermal Free Energies -189.001929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6315 -2.7987 0.0011 3.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6560 -23.7378 -27.1497 5.1425 -0.0017 -0.0008

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