GENERAL INFO

Title: 000261779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7Br2Cl2N
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: -1500.31278316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5393 2.4877 0.0953 2.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5075 -117.7530 -140.6760 2.6071 0.0998 0.5015

JOB |

Energies

Energy Value Units
SCF Done: -1500.31277993 Eh
Zero-point correction 0.161797 Eh
Thermal correction to Energy 0.178354 Eh
Thermal correction to Enthalpy 0.179298 Eh
Thermal correction to Gibbs Free Energy 0.115236 Eh
Sum of electronic and zero-point Energies -1500.150983 Eh
Sum of electronic and thermal Energies -1500.134426 Eh
Sum of electronic and thermal Enthalpies -1500.133482 Eh
Sum of electronic and thermal Free Energies -1500.197544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4201 -2.5590 0.0598 2.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7405 -117.0107 -140.6866 1.8836 -0.0281 -0.1641

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