GENERAL INFO

Title: 000254261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8BrNO3
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: -754.837423279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5540 5.4747 0.5738 5.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6300 -112.3552 -102.9006 15.6946 3.5841 2.0093

JOB |

Energies

Energy Value Units
SCF Done: -754.837426864 Eh
Zero-point correction 0.172231 Eh
Thermal correction to Energy 0.186772 Eh
Thermal correction to Enthalpy 0.187716 Eh
Thermal correction to Gibbs Free Energy 0.127160 Eh
Sum of electronic and zero-point Energies -754.665196 Eh
Sum of electronic and thermal Energies -754.650655 Eh
Sum of electronic and thermal Enthalpies -754.649711 Eh
Sum of electronic and thermal Free Energies -754.710267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9863 5.3525 0.9918 5.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3724 -107.8061 -104.7147 -21.3073 -2.5530 -4.4153

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