GENERAL INFO

Title: 000262244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5BrO2
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: -509.152081624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0717 -0.6016 -0.0003 4.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6058 -68.8778 -80.3249 11.0153 -0.0011 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -509.152134334 Eh
Zero-point correction 0.114028 Eh
Thermal correction to Energy 0.123491 Eh
Thermal correction to Enthalpy 0.124435 Eh
Thermal correction to Gibbs Free Energy 0.077905 Eh
Sum of electronic and zero-point Energies -509.038106 Eh
Sum of electronic and thermal Energies -509.028643 Eh
Sum of electronic and thermal Enthalpies -509.027699 Eh
Sum of electronic and thermal Free Energies -509.074230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9573 1.1334 -0.0002 4.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1001 -63.3299 -80.3259 -0.0162 0.0018 -0.0004

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