GENERAL INFO

Title: 000090321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Br 3 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: -499.005669247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3081 1.1524 1.2609 2.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4580 -100.8674 -103.7760 6.4905 2.7748 2.5127

JOB |

Energies

Energy Value Units
SCF Done: -499.005660889 Eh
Zero-point correction 0.131454 Eh
Thermal correction to Energy 0.145655 Eh
Thermal correction to Enthalpy 0.146599 Eh
Thermal correction to Gibbs Free Energy 0.086137 Eh
Sum of electronic and zero-point Energies -498.874206 Eh
Sum of electronic and thermal Energies -498.860006 Eh
Sum of electronic and thermal Enthalpies -498.859062 Eh
Sum of electronic and thermal Free Energies -498.919524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2959 1.1796 1.2484 2.1516

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4910 -100.9346 -103.7675 7.1634 3.2675 2.4963

Report data Creative Commons License
This HTML file Creative Commons License