GENERAL INFO

Title: 000236018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4BrNO2
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: -525.219749392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3961 -1.1752 -0.0002 1.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4922 -84.7341 -78.4464 -6.0823 -0.0010 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -525.219765150 Eh
Zero-point correction 0.103207 Eh
Thermal correction to Energy 0.112659 Eh
Thermal correction to Enthalpy 0.113603 Eh
Thermal correction to Gibbs Free Energy 0.066957 Eh
Sum of electronic and zero-point Energies -525.116558 Eh
Sum of electronic and thermal Energies -525.107106 Eh
Sum of electronic and thermal Enthalpies -525.106162 Eh
Sum of electronic and thermal Free Energies -525.152808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3078 -1.2730 -0.0002 1.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0496 -83.6656 -78.4461 -5.4056 -0.0009 -0.0006

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