GENERAL INFO

Title: 000298185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H2BrF8N
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: -1323.92804716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9215 -0.9835 0.0185 1.3479

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0056 -138.2620 -133.3743 -1.4417 -4.5730 -0.2088

JOB |

Energies

Energy Value Units
SCF Done: -1323.92806204 Eh
Zero-point correction 0.118087 Eh
Thermal correction to Energy 0.137708 Eh
Thermal correction to Enthalpy 0.138653 Eh
Thermal correction to Gibbs Free Energy 0.068589 Eh
Sum of electronic and zero-point Energies -1323.809975 Eh
Sum of electronic and thermal Energies -1323.790354 Eh
Sum of electronic and thermal Enthalpies -1323.789409 Eh
Sum of electronic and thermal Free Energies -1323.859473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9941 0.9101 -0.0023 1.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5822 -137.8191 -133.4906 -1.2754 4.5602 -0.0541

Report data Creative Commons License
This HTML file Creative Commons License