GENERAL INFO

Title: 000220632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4BrF3O
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: -504.347859224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6399 -0.9791 1.1332 1.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0260 -57.6154 -51.9175 1.1375 -1.2345 2.4594

JOB |

Energies

Energy Value Units
SCF Done: -504.347867630 Eh
Zero-point correction 0.072470 Eh
Thermal correction to Energy 0.081316 Eh
Thermal correction to Enthalpy 0.082261 Eh
Thermal correction to Gibbs Free Energy 0.036742 Eh
Sum of electronic and zero-point Energies -504.275397 Eh
Sum of electronic and thermal Energies -504.266551 Eh
Sum of electronic and thermal Enthalpies -504.265607 Eh
Sum of electronic and thermal Free Energies -504.311125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6520 -0.8505 1.2263 1.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1690 -57.4052 -52.2780 0.6088 0.2890 2.9621

Report data Creative Commons License
This HTML file Creative Commons License