GENERAL INFO

Title: 000226037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrN2
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: -584.740233558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2932 -0.0053 -0.2057 2.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9165 -102.0065 -84.5939 0.0247 -1.5021 -0.0166

JOB |

Energies

Energy Value Units
SCF Done: -584.740238420 Eh
Zero-point correction 0.176574 Eh
Thermal correction to Energy 0.189178 Eh
Thermal correction to Enthalpy 0.190123 Eh
Thermal correction to Gibbs Free Energy 0.134767 Eh
Sum of electronic and zero-point Energies -584.563664 Eh
Sum of electronic and thermal Energies -584.551060 Eh
Sum of electronic and thermal Enthalpies -584.550116 Eh
Sum of electronic and thermal Free Energies -584.605472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2970 0.1569 0.0021 2.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0555 -84.5189 -102.0065 -1.1365 0.0064 0.0012

Report data Creative Commons License
This HTML file Creative Commons License