GENERAL INFO

Title: 000012004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -312.760199621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8060 2.6210 0.0021 3.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8044 -63.6172 -76.3032 3.8333 0.0052 0.0070

JOB |

Energies

Energy Value Units
SCF Done: -312.760239133 Eh
Zero-point correction 0.095125 Eh
Thermal correction to Energy 0.103963 Eh
Thermal correction to Enthalpy 0.104907 Eh
Thermal correction to Gibbs Free Energy 0.059248 Eh
Sum of electronic and zero-point Energies -312.665114 Eh
Sum of electronic and thermal Energies -312.656276 Eh
Sum of electronic and thermal Enthalpies -312.655332 Eh
Sum of electronic and thermal Free Energies -312.700991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3638 3.0261 0.0010 3.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1262 -58.5478 -76.3028 5.2024 0.0035 0.0031

Report data Creative Commons License
This HTML file Creative Commons License