GENERAL INFO

Title: /BrF CoNa2-prod-BrF3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292253
Program: Gaussian 16 ES64L-G16RevC.01
Author: Mu, Manting
Formula: C36H16Br8CoF8Na2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2754.71725352 Eh

Spin

S^2

S**2 before annihilation = 0.7679

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3074 0.5204 0.3324 0.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.4432 -397.3949 -399.6986 -9.5276 16.6859 -4.4727

JOB |

Energies

Energy Value Units
SCF Done: -2754.71725352 Eh
Zero-point correction 0.422669 Eh
Thermal correction to Energy 0.480130 Eh
Thermal correction to Enthalpy 0.481074 Eh
Thermal correction to Gibbs Free Energy 0.317731 Eh
Sum of electronic and zero-point Energies -2754.294585 Eh
Sum of electronic and thermal Energies -2754.237124 Eh
Sum of electronic and thermal Enthalpies -2754.236180 Eh
Sum of electronic and thermal Free Energies -2754.399522 Eh

Spin

S^2

S**2 before annihilation = 0.7679

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3074 0.5204 0.3324 0.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-337.4432 -397.3949 -399.6986 -9.5276 16.6859 -4.4727

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