GENERAL INFO

Title: 000006940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 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: -433.045810329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4172 2.4544 -0.0162 3.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5237 -64.0779 -69.3359 6.1501 0.7161 0.4246

JOB |

Energies

Energy Value Units
SCF Done: -433.045784996 Eh
Zero-point correction 0.102142 Eh
Thermal correction to Energy 0.110962 Eh
Thermal correction to Enthalpy 0.111906 Eh
Thermal correction to Gibbs Free Energy 0.065879 Eh
Sum of electronic and zero-point Energies -432.943643 Eh
Sum of electronic and thermal Energies -432.934823 Eh
Sum of electronic and thermal Enthalpies -432.933879 Eh
Sum of electronic and thermal Free Energies -432.979906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9359 -1.8024 -0.0237 3.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7335 -55.1282 -69.3833 2.6655 0.1290 -0.1144

Report data Creative Commons License
This HTML file Creative Commons License