GENERAL INFO

Title: /Scaling_factors HF_(opt-freq)_-_B3LYP_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308424
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: HF
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -100.484710217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8810 1.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.8827 -5.8827 -3.7605 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -100.484710217 Eh
Zero-point correction 0.009334 Eh
Thermal correction to Energy 0.011694 Eh
Thermal correction to Enthalpy 0.012638 Eh
Thermal correction to Gibbs Free Energy -0.007073 Eh
Sum of electronic and zero-point Energies -100.475377 Eh
Sum of electronic and thermal Energies -100.473016 Eh
Sum of electronic and thermal Enthalpies -100.472072 Eh
Sum of electronic and thermal Free Energies -100.491783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.8810 1.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.8827 -5.8827 -3.7605 0.0000 0.0000 0.0000

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