GENERAL INFO

Title: 000061828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Br 1 Cl 1 N 2 O 2
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: -926.833504726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6275 1.5519 -0.0021 3.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9794 -92.9959 -77.1687 -0.9489 0.0019 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -926.833520972 Eh
Zero-point correction 0.111156 Eh
Thermal correction to Energy 0.123232 Eh
Thermal correction to Enthalpy 0.124176 Eh
Thermal correction to Gibbs Free Energy 0.071442 Eh
Sum of electronic and zero-point Energies -926.722365 Eh
Sum of electronic and thermal Energies -926.710289 Eh
Sum of electronic and thermal Enthalpies -926.709345 Eh
Sum of electronic and thermal Free Energies -926.762079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6659 2.9086 -0.0001 3.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6558 -87.3580 -77.1692 -7.4407 -0.0007 -0.0013

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