GENERAL INFO

Title: N2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216134
Program: Gaussian 16 AS64L-G16RevC.01
Author: Laconsay, Croix
Formula: N2
Calculation type: Geometry optimization Minimum
Method(s): RPW6B95
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: -109.569995583 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
-9.9705 -9.9705 -11.6969 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -109.569995583 Eh
Zero-point correction 0.005778 Eh
Thermal correction to Energy 0.008139 Eh
Thermal correction to Enthalpy 0.009083 Eh
Thermal correction to Gibbs Free Energy -0.012654 Eh
Sum of electronic and zero-point Energies -109.564218 Eh
Sum of electronic and thermal Energies -109.561857 Eh
Sum of electronic and thermal Enthalpies -109.560913 Eh
Sum of electronic and thermal Free Energies -109.582650 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
-9.9705 -9.9705 -11.6969 0.0000 0.0000 -0.0000

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