GENERAL INFO

Title: 000266798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7Br4NO
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: -568.059933408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2937 5.6847 1.0908 5.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4842 -126.2584 -133.9997 8.5387 1.1945 -2.9707

JOB |

Energies

Energy Value Units
SCF Done: -568.059997924 Eh
Zero-point correction 0.147296 Eh
Thermal correction to Energy 0.163418 Eh
Thermal correction to Enthalpy 0.164362 Eh
Thermal correction to Gibbs Free Energy 0.099679 Eh
Sum of electronic and zero-point Energies -567.912702 Eh
Sum of electronic and thermal Energies -567.896580 Eh
Sum of electronic and thermal Enthalpies -567.895636 Eh
Sum of electronic and thermal Free Energies -567.960318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8089 5.5366 1.5116 5.7959

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8130 -122.4628 -134.9460 6.7650 2.0514 -2.9679

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