GENERAL INFO

Title: 000252137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6BrNO2
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: -564.467563140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3480 3.4254 0.0000 3.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2100 -75.8215 -87.7186 -7.2402 0.0021 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -564.467562694 Eh
Zero-point correction 0.131225 Eh
Thermal correction to Energy 0.142021 Eh
Thermal correction to Enthalpy 0.142965 Eh
Thermal correction to Gibbs Free Energy 0.093163 Eh
Sum of electronic and zero-point Energies -564.336337 Eh
Sum of electronic and thermal Energies -564.325541 Eh
Sum of electronic and thermal Enthalpies -564.324597 Eh
Sum of electronic and thermal Free Energies -564.374399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6779 3.2762 0.0000 3.6809

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2020 -76.6920 -87.7189 -11.8744 0.0021 -0.0004

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