GENERAL INFO

Title: /Scaling_factors HCN_(opt-freq)_-_PBE0-DH_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479249
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CHN
Calculation type: Geometry optimization Minimum
Method(s):
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -93.2834205665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.1392 3.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7757 -11.7757 -9.5794 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -93.2834205665 Eh
Zero-point correction 0.016534 Eh
Thermal correction to Energy 0.019069 Eh
Thermal correction to Enthalpy 0.020013 Eh
Thermal correction to Gibbs Free Energy -0.002819 Eh
Sum of electronic and zero-point Energies -93.317259 Eh
Sum of electronic and thermal Energies -93.314724 Eh
Sum of electronic and thermal Enthalpies -93.313780 Eh
Sum of electronic and thermal Free Energies -93.336612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.1392 3.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7757 -11.7757 -9.5794 0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License