GENERAL INFO

Title: 000144499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 Br 3 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: -364.793903323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3894 1.6667 -0.0294 2.1701

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4155 -90.2426 -96.7730 1.4699 -0.0801 -0.0856

JOB |

Energies

Energy Value Units
SCF Done: -364.793898963 Eh
Zero-point correction 0.112539 Eh
Thermal correction to Energy 0.124570 Eh
Thermal correction to Enthalpy 0.125515 Eh
Thermal correction to Gibbs Free Energy 0.071738 Eh
Sum of electronic and zero-point Energies -364.681360 Eh
Sum of electronic and thermal Energies -364.669329 Eh
Sum of electronic and thermal Enthalpies -364.668384 Eh
Sum of electronic and thermal Free Energies -364.722161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5304 1.5390 0.0002 2.1704

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2209 -90.0234 -96.7743 -1.1451 -0.0011 -0.0035

Report data Creative Commons License
This HTML file Creative Commons License