GENERAL INFO

Title: 000001483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Br 3 O 1
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: -345.382569019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2097 1.5794 0.0000 1.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3664 -81.1152 -88.5466 5.0064 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -345.382588199 Eh
Zero-point correction 0.071838 Eh
Thermal correction to Energy 0.081948 Eh
Thermal correction to Enthalpy 0.082893 Eh
Thermal correction to Gibbs Free Energy 0.032949 Eh
Sum of electronic and zero-point Energies -345.310750 Eh
Sum of electronic and thermal Energies -345.300640 Eh
Sum of electronic and thermal Enthalpies -345.299696 Eh
Sum of electronic and thermal Free Energies -345.349639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2886 -1.5670 0.0000 1.5934

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7804 -81.6784 -88.5467 -5.3521 0.0002 0.0001

Report data Creative Commons License
This HTML file Creative Commons License