GENERAL INFO

Title: 000298519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4BrNO3
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: -600.223390705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5035 0.2166 0.0038 4.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4762 -76.6040 -84.1469 -4.4374 -0.0148 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -600.223419673 Eh
Zero-point correction 0.105495 Eh
Thermal correction to Energy 0.115903 Eh
Thermal correction to Enthalpy 0.116847 Eh
Thermal correction to Gibbs Free Energy 0.067601 Eh
Sum of electronic and zero-point Energies -600.117924 Eh
Sum of electronic and thermal Energies -600.107517 Eh
Sum of electronic and thermal Enthalpies -600.106573 Eh
Sum of electronic and thermal Free Energies -600.155818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5056 0.1665 0.0039 4.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4343 -76.0126 -84.1473 -2.3812 0.0191 -0.0045

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