GENERAL INFO

Title: /Scaling_factors HF_(opt-freq)_-_PBE_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308469
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: HF
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -100.385974532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8427 1.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.9420 -5.9420 -3.8054 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -100.385974532 Eh
Zero-point correction 0.009085 Eh
Thermal correction to Energy 0.011445 Eh
Thermal correction to Enthalpy 0.012390 Eh
Thermal correction to Gibbs Free Energy -0.007338 Eh
Sum of electronic and zero-point Energies -100.376890 Eh
Sum of electronic and thermal Energies -100.374529 Eh
Sum of electronic and thermal Enthalpies -100.373585 Eh
Sum of electronic and thermal Free Energies -100.393312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8427 1.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.9420 -5.9420 -3.8054 0.0000 0.0000 0.0000

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