GENERAL INFO

Title: 000090488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57327
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: -511.551787791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1007 3.1568 0.0001 3.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2228 -79.5142 -81.5397 2.6231 -0.0022 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -511.551836590 Eh
Zero-point correction 0.157600 Eh
Thermal correction to Energy 0.169518 Eh
Thermal correction to Enthalpy 0.170462 Eh
Thermal correction to Gibbs Free Energy 0.117292 Eh
Sum of electronic and zero-point Energies -511.394237 Eh
Sum of electronic and thermal Energies -511.382319 Eh
Sum of electronic and thermal Enthalpies -511.381375 Eh
Sum of electronic and thermal Free Energies -511.434545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5335 2.8225 0.0001 3.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5598 -77.5248 -81.5397 0.9403 -0.0020 -0.0015

Report data Creative Commons License
This HTML file Creative Commons License