GENERAL INFO

Title: /Scaling_factors N2_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308482
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: N2
Calculation type: Geometry optimization Minimum
Method(s): RBP86
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: -109.564766153 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
-10.3395 -10.3395 -11.8211 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -109.564766153 Eh
Zero-point correction 0.005308 Eh
Thermal correction to Energy 0.007669 Eh
Thermal correction to Enthalpy 0.008613 Eh
Thermal correction to Gibbs Free Energy -0.013139 Eh
Sum of electronic and zero-point Energies -109.559458 Eh
Sum of electronic and thermal Energies -109.557098 Eh
Sum of electronic and thermal Enthalpies -109.556153 Eh
Sum of electronic and thermal Free Energies -109.577905 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
-10.3395 -10.3395 -11.8211 0.0000 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License