GENERAL INFO

Title: 000266923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5BrN2O2
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: -618.521606692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6186 5.0528 -0.0008 5.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9359 -104.6101 -90.2839 -4.4222 -0.0009 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -618.521641518 Eh
Zero-point correction 0.124994 Eh
Thermal correction to Energy 0.136411 Eh
Thermal correction to Enthalpy 0.137355 Eh
Thermal correction to Gibbs Free Energy 0.086353 Eh
Sum of electronic and zero-point Energies -618.396648 Eh
Sum of electronic and thermal Energies -618.385230 Eh
Sum of electronic and thermal Enthalpies -618.384286 Eh
Sum of electronic and thermal Free Energies -618.435288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9043 4.7206 -0.0003 5.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5498 -98.7845 -90.2852 -9.7038 0.0023 -0.0035

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