GENERAL INFO

Title: 000138156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Br 1 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: -200.541486773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2544 -2.4437 -0.0007 2.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9195 -36.4670 -41.1564 1.3804 0.0007 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -200.541473419 Eh
Zero-point correction 0.049497 Eh
Thermal correction to Energy 0.055053 Eh
Thermal correction to Enthalpy 0.055998 Eh
Thermal correction to Gibbs Free Energy 0.019507 Eh
Sum of electronic and zero-point Energies -200.491976 Eh
Sum of electronic and thermal Energies -200.486420 Eh
Sum of electronic and thermal Enthalpies -200.485476 Eh
Sum of electronic and thermal Free Energies -200.521966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6205 2.3773 0.0000 2.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5391 -38.0929 -41.1565 -4.1412 0.0001 0.0000

Report data Creative Commons License
This HTML file Creative Commons License