GENERAL INFO

Title: /Scaling_factors N2_(opt-freq)_-_M06-2X_3-21G_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308333
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: N2
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -108.845125360 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
-9.9646 -9.9646 -12.1285 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -108.845125360 Eh
Zero-point correction 0.005361 Eh
Thermal correction to Energy 0.007722 Eh
Thermal correction to Enthalpy 0.008666 Eh
Thermal correction to Gibbs Free Energy -0.013095 Eh
Sum of electronic and zero-point Energies -108.839764 Eh
Sum of electronic and thermal Energies -108.837403 Eh
Sum of electronic and thermal Enthalpies -108.836459 Eh
Sum of electronic and thermal Free Energies -108.858221 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
-9.9646 -9.9646 -12.1285 0.0000 0.0000 -0.0000

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