GENERAL INFO

Title: /Scaling_factors HCN_(opt-freq)_-_PBE0_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308395
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CHN
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -93.3378041445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.0552 3.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7772 -11.7772 -9.7031 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -93.3378041445 Eh
Zero-point correction 0.016380 Eh
Thermal correction to Energy 0.018922 Eh
Thermal correction to Enthalpy 0.019866 Eh
Thermal correction to Gibbs Free Energy -0.002979 Eh
Sum of electronic and zero-point Energies -93.321424 Eh
Sum of electronic and thermal Energies -93.318882 Eh
Sum of electronic and thermal Enthalpies -93.317938 Eh
Sum of electronic and thermal Free Energies -93.340783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.0552 3.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.7772 -11.7772 -9.7031 0.0000 0.0000 0.0000

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