GENERAL INFO

Title: 000145329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Br 2 F 8 N 2
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1390.69731710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0005 0.0015 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5500 -167.9586 -147.4374 -0.0002 0.1893 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1390.69731846 Eh
Zero-point correction 0.098556 Eh
Thermal correction to Energy 0.119224 Eh
Thermal correction to Enthalpy 0.120168 Eh
Thermal correction to Gibbs Free Energy 0.046440 Eh
Sum of electronic and zero-point Energies -1390.598762 Eh
Sum of electronic and thermal Energies -1390.578095 Eh
Sum of electronic and thermal Enthalpies -1390.577150 Eh
Sum of electronic and thermal Free Energies -1390.650878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -0.0005 -0.0015 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5600 -167.9585 -147.4285 0.0002 -0.3418 -0.0001

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