GENERAL INFO

Title: 000270174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H9BrCl3NO
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: -2175.45484004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0315 0.1948 -0.3761 2.0751

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1909 -164.4779 -169.7211 -1.4942 -0.9132 -1.0386

JOB |

Energies

Energy Value Units
SCF Done: -2175.45481822 Eh
Zero-point correction 0.209965 Eh
Thermal correction to Energy 0.230655 Eh
Thermal correction to Enthalpy 0.231599 Eh
Thermal correction to Gibbs Free Energy 0.155405 Eh
Sum of electronic and zero-point Energies -2175.244853 Eh
Sum of electronic and thermal Energies -2175.224164 Eh
Sum of electronic and thermal Enthalpies -2175.223219 Eh
Sum of electronic and thermal Free Energies -2175.299414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0648 0.0731 -0.1902 2.0748

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2844 -164.0802 -170.1400 -1.9563 -0.1287 0.4626

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