GENERAL INFO

Title: 000289799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9BrF3NO2
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: -1093.75277047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5139 -2.5219 0.7562 6.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5463 -143.3606 -139.8170 -6.5396 0.2482 1.9386

JOB |

Energies

Energy Value Units
SCF Done: -1093.75276732 Eh
Zero-point correction 0.205061 Eh
Thermal correction to Energy 0.223872 Eh
Thermal correction to Enthalpy 0.224816 Eh
Thermal correction to Gibbs Free Energy 0.153741 Eh
Sum of electronic and zero-point Energies -1093.547706 Eh
Sum of electronic and thermal Energies -1093.528896 Eh
Sum of electronic and thermal Enthalpies -1093.527952 Eh
Sum of electronic and thermal Free Energies -1093.599027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8470 -1.3847 -1.1084 6.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4065 -141.3410 -140.1114 11.2631 1.2121 -2.5297

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