GENERAL INFO

Title: 000148133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Br 1 Cl 1 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: -664.998498300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7084 0.9013 -2.8396 3.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4694 -52.9630 -50.4667 1.8821 1.2719 2.4953

JOB |

Energies

Energy Value Units
SCF Done: -664.998499368 Eh
Zero-point correction 0.064873 Eh
Thermal correction to Energy 0.071547 Eh
Thermal correction to Enthalpy 0.072491 Eh
Thermal correction to Gibbs Free Energy 0.031658 Eh
Sum of electronic and zero-point Energies -664.933626 Eh
Sum of electronic and thermal Energies -664.926953 Eh
Sum of electronic and thermal Enthalpies -664.926009 Eh
Sum of electronic and thermal Free Energies -664.966842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8926 0.0794 2.9281 3.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3567 -50.9572 -51.1912 -2.2862 -2.9868 3.2762

Report data Creative Commons License
This HTML file Creative Commons License