GENERAL INFO

Title: /Scaling_factors F2_(opt-freq)_-_PBE_6-311++G(2d,2p)_No_solvation
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/308474
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nicolaou, Michael
Formula: F2
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 D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -199.401976505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.8598 -9.8598 -8.8817 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -199.401976505 Eh
Zero-point correction 0.002223 Eh
Thermal correction to Energy 0.004624 Eh
Thermal correction to Enthalpy 0.005568 Eh
Thermal correction to Gibbs Free Energy -0.017424 Eh
Sum of electronic and zero-point Energies -199.399753 Eh
Sum of electronic and thermal Energies -199.397352 Eh
Sum of electronic and thermal Enthalpies -199.396408 Eh
Sum of electronic and thermal Free Energies -199.419400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.8598 -9.8598 -8.8817 0.0000 0.0000 0.0000

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