GENERAL INFO

Title: 000002596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Br 1 N 2 O 2
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: -657.763318569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2985 -1.8862 0.3111 3.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7887 -110.8082 -96.2066 -10.9015 1.8473 1.0876

JOB |

Energies

Energy Value Units
SCF Done: -657.763301353 Eh
Zero-point correction 0.152399 Eh
Thermal correction to Energy 0.165495 Eh
Thermal correction to Enthalpy 0.166439 Eh
Thermal correction to Gibbs Free Energy 0.111536 Eh
Sum of electronic and zero-point Energies -657.610902 Eh
Sum of electronic and thermal Energies -657.597807 Eh
Sum of electronic and thermal Enthalpies -657.596862 Eh
Sum of electronic and thermal Free Energies -657.651766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3323 3.0157 0.0384 3.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7948 -97.1148 -96.1689 -17.2911 -0.0058 0.0802

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