GENERAL INFO

Title: 000015707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -1536.33906327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9528 -0.6472 3.4420 3.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8355 -66.7814 -60.3903 1.9806 3.3718 -0.2172

JOB |

Energies

Energy Value Units
SCF Done: -1536.33904589 Eh
Zero-point correction 0.103764 Eh
Thermal correction to Energy 0.112466 Eh
Thermal correction to Enthalpy 0.113411 Eh
Thermal correction to Gibbs Free Energy 0.067791 Eh
Sum of electronic and zero-point Energies -1536.235282 Eh
Sum of electronic and thermal Energies -1536.226580 Eh
Sum of electronic and thermal Enthalpies -1536.225635 Eh
Sum of electronic and thermal Free Energies -1536.271255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8637 0.5563 3.4812 3.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1065 -66.6484 -59.0626 1.8580 -3.1222 0.1804

Report data Creative Commons License
This HTML file Creative Commons License