GENERAL INFO

Title: 000180109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 4 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: -1581.55308823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1020 -164.9496 -166.3885 -8.3856 -0.0007 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1581.55307043 Eh
Zero-point correction 0.103579 Eh
Thermal correction to Energy 0.122783 Eh
Thermal correction to Enthalpy 0.123727 Eh
Thermal correction to Gibbs Free Energy 0.051041 Eh
Sum of electronic and zero-point Energies -1581.449491 Eh
Sum of electronic and thermal Energies -1581.430287 Eh
Sum of electronic and thermal Enthalpies -1581.429343 Eh
Sum of electronic and thermal Free Energies -1581.502029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2329 -164.8194 -166.3887 8.4533 0.0007 0.0004

Report data Creative Commons License
This HTML file Creative Commons License