GENERAL INFO

Title: 000000947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: 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: -109.367774457 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
-12.4562 -10.0119 -10.0119 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -109.367774457 Eh
Zero-point correction 0.004942 Eh
Thermal correction to Energy 0.007303 Eh
Thermal correction to Enthalpy 0.008247 Eh
Thermal correction to Gibbs Free Energy -0.013575 Eh
Sum of electronic and zero-point Energies -109.362833 Eh
Sum of electronic and thermal Energies -109.360472 Eh
Sum of electronic and thermal Enthalpies -109.359528 Eh
Sum of electronic and thermal Free Energies -109.381350 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
-10.0119 -10.0119 -12.4562 0.0000 0.0000 0.0000

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