GENERAL INFO

Title: 000097233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 Br 1 N 1 O 3
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: -562.171169905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2741 2.2476 -0.0426 3.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8520 -84.7941 -77.3588 5.5072 0.9338 1.7092

JOB |

Energies

Energy Value Units
SCF Done: -562.171179773 Eh
Zero-point correction 0.098187 Eh
Thermal correction to Energy 0.108865 Eh
Thermal correction to Enthalpy 0.109809 Eh
Thermal correction to Gibbs Free Energy 0.059522 Eh
Sum of electronic and zero-point Energies -562.072993 Eh
Sum of electronic and thermal Energies -562.062315 Eh
Sum of electronic and thermal Enthalpies -562.061371 Eh
Sum of electronic and thermal Free Energies -562.111658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0492 -2.5128 -0.4043 3.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9403 -83.5841 -77.7429 3.1187 -1.5008 -1.9410

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