GENERAL INFO

Title: N₂
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/54340
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sharma, Akhilesh Kumar
Formula: N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -109.521834845 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
-9.9978 -9.9978 -11.6436 -0.0000 -0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -109.521834845 Eh
Zero-point correction 0.005603 Eh
Thermal correction to Energy 0.007963 Eh
Thermal correction to Enthalpy 0.008908 Eh
Thermal correction to Gibbs Free Energy -0.012846 Eh
Sum of electronic and zero-point Energies -109.516232 Eh
Sum of electronic and thermal Energies -109.513871 Eh
Sum of electronic and thermal Enthalpies -109.512927 Eh
Sum of electronic and thermal Free Energies -109.534681 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
-9.9978 -9.9978 -11.6436 0.0000 0.0000 0.0000

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