GENERAL INFO

Title: 000006972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 O 3
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: -508.212065474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4812 1.0177 -0.0139 1.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0537 -68.5430 -74.7060 11.6897 -0.0963 -0.3391

JOB |

Energies

Energy Value Units
SCF Done: -508.212033191 Eh
Zero-point correction 0.106345 Eh
Thermal correction to Energy 0.115881 Eh
Thermal correction to Enthalpy 0.116826 Eh
Thermal correction to Gibbs Free Energy 0.070185 Eh
Sum of electronic and zero-point Energies -508.105688 Eh
Sum of electronic and thermal Energies -508.096152 Eh
Sum of electronic and thermal Enthalpies -508.095208 Eh
Sum of electronic and thermal Free Energies -508.141848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2194 -1.1041 -0.0008 1.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9583 -63.5893 -74.7101 10.4689 -0.0141 0.0141

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