GENERAL INFO

Title: 000224096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9BrF3NO
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: -1018.73144177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0334 -4.9539 -0.6983 6.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0585 -124.4148 -133.3476 -6.4087 5.2854 -5.2440

JOB |

Energies

Energy Value Units
SCF Done: -1018.73143828 Eh
Zero-point correction 0.204442 Eh
Thermal correction to Energy 0.222118 Eh
Thermal correction to Enthalpy 0.223063 Eh
Thermal correction to Gibbs Free Energy 0.155480 Eh
Sum of electronic and zero-point Energies -1018.526997 Eh
Sum of electronic and thermal Energies -1018.509320 Eh
Sum of electronic and thermal Enthalpies -1018.508376 Eh
Sum of electronic and thermal Free Energies -1018.575958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5605 -5.3484 -0.0899 6.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0481 -122.3201 -131.1473 4.4721 7.1982 5.5009

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