GENERAL INFO

Title: 000062744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 2 O 4
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: -637.727907853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0052 -1.1451 0.0062 1.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5288 -104.6444 -100.9520 -0.0318 -17.9765 0.0145

JOB |

Energies

Energy Value Units
SCF Done: -637.727906046 Eh
Zero-point correction 0.171166 Eh
Thermal correction to Energy 0.187485 Eh
Thermal correction to Enthalpy 0.188429 Eh
Thermal correction to Gibbs Free Energy 0.117285 Eh
Sum of electronic and zero-point Energies -637.556740 Eh
Sum of electronic and thermal Energies -637.540421 Eh
Sum of electronic and thermal Enthalpies -637.539477 Eh
Sum of electronic and thermal Free Energies -637.610621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0058 1.1452 -0.0028 1.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9028 -102.4213 -94.5797 -0.0009 17.8094 0.0017

Report data Creative Commons License
This HTML file Creative Commons License