GENERAL INFO

Title: 000046381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 Cl 1 N 2 O 1
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: -926.641762291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3158 -1.4552 0.0002 5.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7480 -83.1458 -87.7866 2.5499 -0.0010 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -926.641729020 Eh
Zero-point correction 0.099559 Eh
Thermal correction to Energy 0.109947 Eh
Thermal correction to Enthalpy 0.110891 Eh
Thermal correction to Gibbs Free Energy 0.062324 Eh
Sum of electronic and zero-point Energies -926.542170 Eh
Sum of electronic and thermal Energies -926.531782 Eh
Sum of electronic and thermal Enthalpies -926.530838 Eh
Sum of electronic and thermal Free Energies -926.579405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1039 -2.0789 0.0002 5.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9933 -82.9488 -87.7866 5.5859 -0.0012 -0.0004

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