GENERAL INFO

Title: /BrF CoNa2-prod-BrFb
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292251
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: -2754.71561698 Eh

Spin

S^2

S**2 before annihilation = 0.7678

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0012 -0.0220 0.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.3627 -395.3594 -408.0573 -0.8239 -0.0041 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -2754.71561698 Eh
Zero-point correction 0.422853 Eh
Thermal correction to Energy 0.480245 Eh
Thermal correction to Enthalpy 0.481190 Eh
Thermal correction to Gibbs Free Energy 0.316798 Eh
Sum of electronic and zero-point Energies -2754.292764 Eh
Sum of electronic and thermal Energies -2754.235372 Eh
Sum of electronic and thermal Enthalpies -2754.234427 Eh
Sum of electronic and thermal Free Energies -2754.398819 Eh

Spin

S^2

S**2 before annihilation = 0.7678

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0012 -0.0220 0.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
-328.3627 -395.3595 -408.0574 -0.8240 -0.0041 0.0021

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