GENERAL INFO

Title: 000084907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Br 2 Cl 2 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: -1596.49670402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0007 0.7209 0.7209

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1534 -132.4179 -143.2849 10.4851 -0.0005 -0.0264

JOB |

Energies

Energy Value Units
SCF Done: -1596.49669610 Eh
Zero-point correction 0.173946 Eh
Thermal correction to Energy 0.192431 Eh
Thermal correction to Enthalpy 0.193375 Eh
Thermal correction to Gibbs Free Energy 0.123065 Eh
Sum of electronic and zero-point Energies -1596.322750 Eh
Sum of electronic and thermal Energies -1596.304265 Eh
Sum of electronic and thermal Enthalpies -1596.303321 Eh
Sum of electronic and thermal Free Energies -1596.373631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.7207 0.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2960 -145.2771 -142.8195 12.6403 -0.0006 0.0013

Report data Creative Commons License
This HTML file Creative Commons License