GENERAL INFO

Title: 000123440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91347
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: -511.510553218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8177 2.3870 -0.0959 6.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9600 -70.8800 -81.6986 11.1807 -0.0395 0.2828

JOB |

Energies

Energy Value Units
SCF Done: -511.510583102 Eh
Zero-point correction 0.157068 Eh
Thermal correction to Energy 0.168000 Eh
Thermal correction to Enthalpy 0.168944 Eh
Thermal correction to Gibbs Free Energy 0.118895 Eh
Sum of electronic and zero-point Energies -511.353515 Eh
Sum of electronic and thermal Energies -511.342584 Eh
Sum of electronic and thermal Enthalpies -511.341639 Eh
Sum of electronic and thermal Free Energies -511.391688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6840 -2.6900 0.0911 6.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5647 -71.6282 -81.6982 -8.2843 -0.0884 0.2429

Report data Creative Commons License
This HTML file Creative Commons License