GENERAL INFO

Title: 000266476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9BrClF3N2O
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: -1495.33742809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1579 0.4988 -0.0016 3.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0107 -135.0880 -148.2803 -1.4107 0.0066 -0.0136

JOB |

Energies

Energy Value Units
SCF Done: -1495.33744328 Eh
Zero-point correction 0.204615 Eh
Thermal correction to Energy 0.224827 Eh
Thermal correction to Enthalpy 0.225772 Eh
Thermal correction to Gibbs Free Energy 0.151453 Eh
Sum of electronic and zero-point Energies -1495.132828 Eh
Sum of electronic and thermal Energies -1495.112616 Eh
Sum of electronic and thermal Enthalpies -1495.111672 Eh
Sum of electronic and thermal Free Energies -1495.185990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1908 0.1755 -0.0014 3.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4373 -135.7648 -148.2806 -5.6766 0.0065 -0.0040

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