GENERAL INFO

Title: 000025829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 3
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: -1535.10942366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4959 0.1655 -2.3949 2.4513

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9927 -60.1215 -64.1747 0.7830 4.5599 -0.2491

JOB |

Energies

Energy Value Units
SCF Done: -1535.10945514 Eh
Zero-point correction 0.079304 Eh
Thermal correction to Energy 0.087793 Eh
Thermal correction to Enthalpy 0.088737 Eh
Thermal correction to Gibbs Free Energy 0.044063 Eh
Sum of electronic and zero-point Energies -1535.030151 Eh
Sum of electronic and thermal Energies -1535.021663 Eh
Sum of electronic and thermal Enthalpies -1535.020718 Eh
Sum of electronic and thermal Free Energies -1535.065392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3510 -0.6005 2.3508 2.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3723 -60.0409 -62.6884 0.1039 -5.0364 0.0302

Report data Creative Commons License
This HTML file Creative Commons License