GENERAL INFO

Title: 000006400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 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: -193.142706506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5551 0.0022 2.9611 3.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4480 -63.1486 -60.1839 -0.0043 -5.2212 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -193.142693325 Eh
Zero-point correction 0.047487 Eh
Thermal correction to Energy 0.055129 Eh
Thermal correction to Enthalpy 0.056073 Eh
Thermal correction to Gibbs Free Energy 0.012183 Eh
Sum of electronic and zero-point Energies -193.095206 Eh
Sum of electronic and thermal Energies -193.087564 Eh
Sum of electronic and thermal Enthalpies -193.086620 Eh
Sum of electronic and thermal Free Energies -193.130510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5569 -0.0004 3.2980 3.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6563 -63.1490 -51.8831 -0.0008 1.7809 -0.0010

Report data Creative Commons License
This HTML file Creative Commons License