GENERAL INFO

Title: 000241460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Br4NO2
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: -837.050675587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.4909 0.4225 5.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7022 -169.8307 -168.1358 0.0000 0.0002 -1.3511

JOB |

Energies

Energy Value Units
SCF Done: -837.050676998 Eh
Zero-point correction 0.244131 Eh
Thermal correction to Energy 0.267185 Eh
Thermal correction to Enthalpy 0.268129 Eh
Thermal correction to Gibbs Free Energy 0.185240 Eh
Sum of electronic and zero-point Energies -836.806546 Eh
Sum of electronic and thermal Energies -836.783492 Eh
Sum of electronic and thermal Enthalpies -836.782548 Eh
Sum of electronic and thermal Free Energies -836.865437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -5.4878 -0.4605 5.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7023 -165.4622 -168.0902 0.0000 0.0001 1.6832

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