GENERAL INFO

Title: 000042816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Br 1 Cl 3 N 1 O 3
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: -2059.35800038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3141 0.1597 -3.0788 5.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2440 -144.3316 -134.8961 -13.0686 -0.3460 3.5042

JOB |

Energies

Energy Value Units
SCF Done: -2059.35798829 Eh
Zero-point correction 0.175628 Eh
Thermal correction to Energy 0.195316 Eh
Thermal correction to Enthalpy 0.196260 Eh
Thermal correction to Gibbs Free Energy 0.124378 Eh
Sum of electronic and zero-point Energies -2059.182360 Eh
Sum of electronic and thermal Energies -2059.162672 Eh
Sum of electronic and thermal Enthalpies -2059.161728 Eh
Sum of electronic and thermal Free Energies -2059.233611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2106 0.7749 3.1295 5.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8327 -137.3131 -135.2159 20.0120 -0.4748 6.2430

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