GENERAL INFO

Title: 000200610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Br 1 N 1 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: -642.969670779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6598 -1.1781 -0.7792 1.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0572 -102.0726 -93.1857 7.8360 -2.5827 10.6689

JOB |

Energies

Energy Value Units
SCF Done: -642.969661218 Eh
Zero-point correction 0.186287 Eh
Thermal correction to Energy 0.199344 Eh
Thermal correction to Enthalpy 0.200289 Eh
Thermal correction to Gibbs Free Energy 0.144215 Eh
Sum of electronic and zero-point Energies -642.783374 Eh
Sum of electronic and thermal Energies -642.770317 Eh
Sum of electronic and thermal Enthalpies -642.769373 Eh
Sum of electronic and thermal Free Energies -642.825446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7195 -0.3789 1.3302 1.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6257 -109.0048 -85.9058 -7.3252 0.7495 2.7038

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