GENERAL INFO

Title: 000107299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 Br 2 N 1
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: -197.362330087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8535 -3.0238 0.4742 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1065 -58.6562 -51.7332 1.5825 -0.4827 1.4734

JOB |

Energies

Energy Value Units
SCF Done: -197.362300378 Eh
Zero-point correction 0.053856 Eh
Thermal correction to Energy 0.060921 Eh
Thermal correction to Enthalpy 0.061865 Eh
Thermal correction to Gibbs Free Energy 0.019532 Eh
Sum of electronic and zero-point Energies -197.308445 Eh
Sum of electronic and thermal Energies -197.301379 Eh
Sum of electronic and thermal Enthalpies -197.300435 Eh
Sum of electronic and thermal Free Energies -197.342768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2287 -3.1368 -0.4530 3.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1027 -63.1355 -51.7432 -1.1787 0.2104 -1.7956

Report data Creative Commons License
This HTML file Creative Commons License