GENERAL INFO

Title: 000003301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 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: -190.237171978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -1.7962 1.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4176 -27.0378 -25.5957 -3.7126 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -190.237177271 Eh
Zero-point correction 0.107539 Eh
Thermal correction to Energy 0.113463 Eh
Thermal correction to Enthalpy 0.114407 Eh
Thermal correction to Gibbs Free Energy 0.079516 Eh
Sum of electronic and zero-point Energies -190.129638 Eh
Sum of electronic and thermal Energies -190.123714 Eh
Sum of electronic and thermal Enthalpies -190.122770 Eh
Sum of electronic and thermal Free Energies -190.157661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 1.7962 1.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2890 -27.1664 -25.9285 3.6117 0.0002 0.0000

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