GENERAL INFO

Title: 000234986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5BrN2O3
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: -579.545998925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7809 -0.7773 1.1082 4.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0514 -76.5666 -76.7449 7.3517 -6.6704 -0.5222

JOB |

Energies

Energy Value Units
SCF Done: -579.545977895 Eh
Zero-point correction 0.111806 Eh
Thermal correction to Energy 0.122745 Eh
Thermal correction to Enthalpy 0.123689 Eh
Thermal correction to Gibbs Free Energy 0.072513 Eh
Sum of electronic and zero-point Energies -579.434172 Eh
Sum of electronic and thermal Energies -579.423233 Eh
Sum of electronic and thermal Enthalpies -579.422289 Eh
Sum of electronic and thermal Free Energies -579.473465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7705 -1.3830 0.0180 4.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7260 -76.6003 -77.0866 10.3246 -0.0097 -0.0050

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