GENERAL INFO

Title: 000004965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -511.523372530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9817 1.3681 0.0076 6.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9432 -76.8081 -81.5443 -14.8009 0.0913 -0.0873

JOB |

Energies

Energy Value Units
SCF Done: -511.523345331 Eh
Zero-point correction 0.157155 Eh
Thermal correction to Energy 0.169045 Eh
Thermal correction to Enthalpy 0.169989 Eh
Thermal correction to Gibbs Free Energy 0.116757 Eh
Sum of electronic and zero-point Energies -511.366190 Eh
Sum of electronic and thermal Energies -511.354300 Eh
Sum of electronic and thermal Enthalpies -511.353356 Eh
Sum of electronic and thermal Free Energies -511.406588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8991 -1.6900 0.0055 6.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4314 -78.5354 -81.5453 -13.2951 -0.0259 0.0245

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