GENERAL INFO

Title: /Scaling_factors HCN_(opt-freq)_-_BP86_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308484
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: CHN
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -93.4538252657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.9760 2.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8396 -11.8396 -9.8512 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -93.4538252657 Eh
Zero-point correction 0.015691 Eh
Thermal correction to Energy 0.018267 Eh
Thermal correction to Enthalpy 0.019211 Eh
Thermal correction to Gibbs Free Energy -0.003701 Eh
Sum of electronic and zero-point Energies -93.438134 Eh
Sum of electronic and thermal Energies -93.435558 Eh
Sum of electronic and thermal Enthalpies -93.434614 Eh
Sum of electronic and thermal Free Energies -93.457526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.9760 2.9760

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8396 -11.8396 -9.8512 0.0000 0.0000 0.0000

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