GENERAL INFO

Title: F-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337388
Program: Gaussian 16 ES64L-G16RevC.01
Author: Klopf, Jonas
Formula: F
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -99.8272978537 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
-7.4122 -7.4122 -7.4122 0.0000 0.0000 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -99.8272978537 Eh
Zero-point correction 0.000000 Eh
Thermal correction to Energy 0.001416 Eh
Thermal correction to Enthalpy 0.002360 Eh
Thermal correction to Gibbs Free Energy -0.014159 Eh
Sum of electronic and zero-point Energies -99.827298 Eh
Sum of electronic and thermal Energies -99.825882 Eh
Sum of electronic and thermal Enthalpies -99.824937 Eh
Sum of electronic and thermal Free Energies -99.841457 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
-7.4122 -7.4122 -7.4122 0.0000 0.0000 -0.0000

Report data Creative Commons License
This HTML file Creative Commons License