GENERAL INFO

Title: 000009999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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 D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -185.406967651 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
-30.3272 -20.9550 -20.9550 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -185.406967652 Eh
Zero-point correction 0.015607 Eh
Thermal correction to Energy 0.019368 Eh
Thermal correction to Enthalpy 0.020312 Eh
Thermal correction to Gibbs Free Energy -0.006963 Eh
Sum of electronic and zero-point Energies -185.391360 Eh
Sum of electronic and thermal Energies -185.387600 Eh
Sum of electronic and thermal Enthalpies -185.386656 Eh
Sum of electronic and thermal Free Energies -185.413931 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
-20.9550 -20.9550 -30.3272 0.0000 0.0000 0.0000

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