GENERAL INFO

Title: 000068181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 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: -268.291927976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8215 -0.1402 0.5432 1.9060

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0927 -71.3298 -65.7332 -2.4317 -0.1242 -3.8980

JOB |

Energies

Energy Value Units
SCF Done: -268.291925121 Eh
Zero-point correction 0.051725 Eh
Thermal correction to Energy 0.060952 Eh
Thermal correction to Enthalpy 0.061896 Eh
Thermal correction to Gibbs Free Energy 0.014808 Eh
Sum of electronic and zero-point Energies -268.240200 Eh
Sum of electronic and thermal Energies -268.230974 Eh
Sum of electronic and thermal Enthalpies -268.230029 Eh
Sum of electronic and thermal Free Energies -268.277117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0161 0.8078 1.7265 1.9062

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6030 -65.3672 -63.4105 -2.3188 4.2070 2.2781

Report data Creative Commons License
This HTML file Creative Commons License