GENERAL INFO

Title: 000056493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 1 N 1 O 4
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: -868.037281995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2070 3.2293 0.6278 10.7240

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8695 -111.9258 -119.6421 -5.3974 0.9177 -0.4134

JOB |

Energies

Energy Value Units
SCF Done: -868.037276048 Eh
Zero-point correction 0.183236 Eh
Thermal correction to Energy 0.199128 Eh
Thermal correction to Enthalpy 0.200072 Eh
Thermal correction to Gibbs Free Energy 0.138500 Eh
Sum of electronic and zero-point Energies -867.854040 Eh
Sum of electronic and thermal Energies -867.838148 Eh
Sum of electronic and thermal Enthalpies -867.837204 Eh
Sum of electronic and thermal Free Energies -867.898776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5784 4.8219 0.0070 10.7237

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6092 -108.7540 -119.7893 -2.6000 0.1625 -0.0107

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