GENERAL INFO

Title: 000278821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8BrClN2
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: -1082.23107781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2023 -1.9139 1.7794 2.6211

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5558 -114.1001 -114.9885 6.2885 -5.2388 -5.4927

JOB |

Energies

Energy Value Units
SCF Done: -1082.23104787 Eh
Zero-point correction 0.175305 Eh
Thermal correction to Energy 0.188236 Eh
Thermal correction to Enthalpy 0.189180 Eh
Thermal correction to Gibbs Free Energy 0.134340 Eh
Sum of electronic and zero-point Energies -1082.055743 Eh
Sum of electronic and thermal Energies -1082.042812 Eh
Sum of electronic and thermal Enthalpies -1082.041868 Eh
Sum of electronic and thermal Free Energies -1082.096707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1081 -2.6185 -0.0001 2.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0381 -106.0945 -120.0645 9.8479 -0.0010 0.0084

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