GENERAL INFO

Title: 000205844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrCl2NO2
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: -1523.65652731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3693 -1.0952 -0.8686 2.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5398 -138.2402 -114.5162 -6.5081 -3.7624 0.5370

JOB |

Energies

Energy Value Units
SCF Done: -1523.65653990 Eh
Zero-point correction 0.162645 Eh
Thermal correction to Energy 0.177944 Eh
Thermal correction to Enthalpy 0.178889 Eh
Thermal correction to Gibbs Free Energy 0.116297 Eh
Sum of electronic and zero-point Energies -1523.493895 Eh
Sum of electronic and thermal Energies -1523.478595 Eh
Sum of electronic and thermal Enthalpies -1523.477651 Eh
Sum of electronic and thermal Free Energies -1523.540243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3210 -1.1220 0.9601 2.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8258 -139.1134 -114.2713 6.5337 -4.5623 -0.2308

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