GENERAL INFO

Title: 000141027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 2 N 1 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: -465.227733614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9174 2.4852 0.0071 3.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0689 -88.9857 -91.6486 -8.6788 -0.0275 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -465.227728553 Eh
Zero-point correction 0.131870 Eh
Thermal correction to Energy 0.143283 Eh
Thermal correction to Enthalpy 0.144228 Eh
Thermal correction to Gibbs Free Energy 0.091769 Eh
Sum of electronic and zero-point Energies -465.095859 Eh
Sum of electronic and thermal Energies -465.084445 Eh
Sum of electronic and thermal Enthalpies -465.083501 Eh
Sum of electronic and thermal Free Energies -465.135959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4467 1.9658 0.0098 3.1386

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9468 -95.1502 -91.6483 -6.6804 -0.0440 -0.0125

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