GENERAL INFO

Title: 000283105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrO2
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: -663.803746702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1148 -1.6501 -0.0166 1.6541

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9129 -93.4400 -103.8273 11.9049 0.0427 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -663.803779481 Eh
Zero-point correction 0.182870 Eh
Thermal correction to Energy 0.195883 Eh
Thermal correction to Enthalpy 0.196828 Eh
Thermal correction to Gibbs Free Energy 0.142062 Eh
Sum of electronic and zero-point Energies -663.620910 Eh
Sum of electronic and thermal Energies -663.607896 Eh
Sum of electronic and thermal Enthalpies -663.606952 Eh
Sum of electronic and thermal Free Energies -663.661717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4063 1.6037 0.0012 1.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9157 -85.9869 -103.8287 -6.9323 0.0025 0.0043

Report data Creative Commons License
This HTML file Creative Commons License