GENERAL INFO

Title: 000270170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H8BrCl4NO
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: -2634.83450213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4935 2.8764 0.9443 3.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4574 -166.1768 -177.5616 -10.3992 4.2656 3.2359

JOB |

Energies

Energy Value Units
SCF Done: -2634.83444595 Eh
Zero-point correction 0.200553 Eh
Thermal correction to Energy 0.222373 Eh
Thermal correction to Enthalpy 0.223317 Eh
Thermal correction to Gibbs Free Energy 0.144185 Eh
Sum of electronic and zero-point Energies -2634.633893 Eh
Sum of electronic and thermal Energies -2634.612073 Eh
Sum of electronic and thermal Enthalpies -2634.611128 Eh
Sum of electronic and thermal Free Energies -2634.690261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4018 2.5107 1.7151 3.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5178 -170.8994 -174.0253 -12.1805 1.2150 6.0930

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