GENERAL INFO

Title: 000145928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 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: -545.556861102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9798 -0.6524 0.0001 1.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6317 -70.8891 -95.1991 1.7495 -0.0002 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -545.556856929 Eh
Zero-point correction 0.152093 Eh
Thermal correction to Energy 0.162459 Eh
Thermal correction to Enthalpy 0.163403 Eh
Thermal correction to Gibbs Free Energy 0.114883 Eh
Sum of electronic and zero-point Energies -545.404764 Eh
Sum of electronic and thermal Energies -545.394398 Eh
Sum of electronic and thermal Enthalpies -545.393454 Eh
Sum of electronic and thermal Free Energies -545.441974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0074 -0.6085 0.0001 1.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6887 -71.1829 -95.1986 2.7440 -0.0001 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License