GENERAL INFO

Title: 000046382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31246
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: -926.641664635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3458 -1.2178 0.0005 5.4827

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6608 -83.2697 -87.7885 3.8260 -0.0027 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -926.641611829 Eh
Zero-point correction 0.099523 Eh
Thermal correction to Energy 0.109926 Eh
Thermal correction to Enthalpy 0.110870 Eh
Thermal correction to Gibbs Free Energy 0.062276 Eh
Sum of electronic and zero-point Energies -926.542089 Eh
Sum of electronic and thermal Energies -926.531686 Eh
Sum of electronic and thermal Enthalpies -926.530742 Eh
Sum of electronic and thermal Free Energies -926.579336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4607 0.4887 -0.0005 5.4825

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6369 -83.9359 -87.7886 -2.7509 0.0032 0.0002

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