GENERAL INFO

Title: 000145664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Br 1 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: -491.698181020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8160 -0.8956 -1.2885 2.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0493 -85.9754 -79.0060 -0.5098 0.7902 -8.8378

JOB |

Energies

Energy Value Units
SCF Done: -491.698165897 Eh
Zero-point correction 0.171347 Eh
Thermal correction to Energy 0.183018 Eh
Thermal correction to Enthalpy 0.183962 Eh
Thermal correction to Gibbs Free Energy 0.129484 Eh
Sum of electronic and zero-point Energies -491.526819 Eh
Sum of electronic and thermal Energies -491.515148 Eh
Sum of electronic and thermal Enthalpies -491.514204 Eh
Sum of electronic and thermal Free Energies -491.568682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4977 -1.5531 -1.0508 2.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4785 -90.7686 -74.7869 3.7528 2.4851 -5.4187

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