GENERAL INFO

Title: 000007280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 Br 2 Cl 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: -603.886498385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2452 -0.7358 -1.6413 1.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5218 -64.5527 -58.8319 0.4481 -1.1338 -2.5848

JOB |

Energies

Energy Value Units
SCF Done: -603.886494862 Eh
Zero-point correction 0.074750 Eh
Thermal correction to Energy 0.082385 Eh
Thermal correction to Enthalpy 0.083329 Eh
Thermal correction to Gibbs Free Energy 0.039152 Eh
Sum of electronic and zero-point Energies -603.811745 Eh
Sum of electronic and thermal Energies -603.804110 Eh
Sum of electronic and thermal Enthalpies -603.803166 Eh
Sum of electronic and thermal Free Energies -603.847343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1172 -0.9102 1.5664 1.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5310 -65.4979 -58.0796 0.7892 -0.1373 2.5641

Report data Creative Commons License
This HTML file Creative Commons License