GENERAL INFO

Title: N2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Puggioli, Alessio
Formula: N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii UFF
Solvent ChloroBenzene
Eps= 5.696800
Eps(inf)= 2.322881

JOB |

Energies

Energy Value Units
SCF Done: -109.534473161 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
-11.5986 -9.9030 -9.9030 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -109.534473161 Eh
Zero-point correction 0.005595 Eh
Thermal correction to Energy 0.007955 Eh
Thermal correction to Enthalpy 0.008899 Eh
Thermal correction to Gibbs Free Energy -0.012853 Eh
Sum of electronic and zero-point Energies -109.528878 Eh
Sum of electronic and thermal Energies -109.526518 Eh
Sum of electronic and thermal Enthalpies -109.525574 Eh
Sum of electronic and thermal Free Energies -109.547326 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
-11.5986 -9.9030 -9.9030 0.0000 0.0000 0.0000

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