GENERAL INFO

Title: 000289798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H8BrF3O2
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: -1076.66528430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6607 -0.9531 -0.1087 3.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6864 -118.2859 -138.7875 -3.9095 0.2562 -0.4027

JOB |

Energies

Energy Value Units
SCF Done: -1076.66528423 Eh
Zero-point correction 0.197775 Eh
Thermal correction to Energy 0.215115 Eh
Thermal correction to Enthalpy 0.216059 Eh
Thermal correction to Gibbs Free Energy 0.150769 Eh
Sum of electronic and zero-point Energies -1076.467509 Eh
Sum of electronic and thermal Energies -1076.450169 Eh
Sum of electronic and thermal Enthalpies -1076.449225 Eh
Sum of electronic and thermal Free Energies -1076.514516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6512 -0.9947 0.0050 3.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4906 -118.3264 -138.7923 -2.6829 0.0179 -0.0346

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