GENERAL INFO

Title: 000237260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5BrCl2N2
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: -1274.01318232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3898 0.0344 1.5350 2.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4328 -95.6737 -85.2400 0.1500 -5.3821 -0.0250

JOB |

Energies

Energy Value Units
SCF Done: -1274.01322275 Eh
Zero-point correction 0.100457 Eh
Thermal correction to Energy 0.110966 Eh
Thermal correction to Enthalpy 0.111910 Eh
Thermal correction to Gibbs Free Energy 0.061402 Eh
Sum of electronic and zero-point Energies -1273.912766 Eh
Sum of electronic and thermal Energies -1273.902257 Eh
Sum of electronic and thermal Enthalpies -1273.901313 Eh
Sum of electronic and thermal Free Energies -1273.951821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6092 -0.0356 1.3034 2.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2691 -95.6730 -83.3670 0.1813 4.1329 0.0446

Report data Creative Commons License
This HTML file Creative Commons License