GENERAL INFO

Title: 000170800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 10 Br 6 N 2 O 2
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: -1107.01999868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -2.5264 -0.0017 2.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5275 -224.3927 -233.6854 0.0102 -19.7548 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1107.01999868 Eh
Zero-point correction 0.248037 Eh
Thermal correction to Energy 0.277704 Eh
Thermal correction to Enthalpy 0.278648 Eh
Thermal correction to Gibbs Free Energy 0.177395 Eh
Sum of electronic and zero-point Energies -1106.771961 Eh
Sum of electronic and thermal Energies -1106.742294 Eh
Sum of electronic and thermal Enthalpies -1106.741350 Eh
Sum of electronic and thermal Free Energies -1106.842604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 2.5264 0.0017 2.5264

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5271 -225.0173 -233.6854 -0.0104 19.7548 -0.0011

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