GENERAL INFO

Title: 000289582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrO2
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: -511.527235536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8138 -2.2284 -0.2190 2.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4339 -84.0903 -78.5148 -6.0938 -0.5729 -0.5858

JOB |

Energies

Energy Value Units
SCF Done: -511.527072376 Eh
Zero-point correction 0.157535 Eh
Thermal correction to Energy 0.168508 Eh
Thermal correction to Enthalpy 0.169452 Eh
Thermal correction to Gibbs Free Energy 0.119084 Eh
Sum of electronic and zero-point Energies -511.369538 Eh
Sum of electronic and thermal Energies -511.358565 Eh
Sum of electronic and thermal Enthalpies -511.357621 Eh
Sum of electronic and thermal Free Energies -511.407989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1442 2.3783 -0.0013 2.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6338 -75.1295 -78.4545 9.1297 0.0017 -0.0034

Report data Creative Commons License
This HTML file Creative Commons License