GENERAL INFO

Title: 000099541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Br 3 N 1 O 1
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: -399.408098707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1063 -0.1138 0.0011 2.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8179 -86.9680 -90.8852 -9.0827 -0.0044 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -399.408106730 Eh
Zero-point correction 0.064267 Eh
Thermal correction to Energy 0.075179 Eh
Thermal correction to Enthalpy 0.076123 Eh
Thermal correction to Gibbs Free Energy 0.023573 Eh
Sum of electronic and zero-point Energies -399.343839 Eh
Sum of electronic and thermal Energies -399.332928 Eh
Sum of electronic and thermal Enthalpies -399.331984 Eh
Sum of electronic and thermal Free Energies -399.384534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0882 -0.3032 0.0011 2.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4482 -90.8913 -90.8856 -10.6478 0.0038 0.0019

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