GENERAL INFO

Title: 000245099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148708
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: -1018.73130188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5872 -3.3565 -0.0025 3.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9762 -117.8862 -133.4247 -7.5543 -0.0065 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -1018.73134641 Eh
Zero-point correction 0.204093 Eh
Thermal correction to Energy 0.221769 Eh
Thermal correction to Enthalpy 0.222713 Eh
Thermal correction to Gibbs Free Energy 0.155463 Eh
Sum of electronic and zero-point Energies -1018.527254 Eh
Sum of electronic and thermal Energies -1018.509577 Eh
Sum of electronic and thermal Enthalpies -1018.508633 Eh
Sum of electronic and thermal Free Energies -1018.575883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4063 3.4359 0.0007 3.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6152 -117.9955 -133.4252 12.7086 0.0024 -0.0029

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