GENERAL INFO

Title: 000040472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7
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: -3678.26689712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9164 0.0005 1.3441 1.6268

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4642 -162.0213 -157.2556 -0.0031 -8.5210 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -3678.26685194 Eh
Zero-point correction 0.110194 Eh
Thermal correction to Energy 0.128633 Eh
Thermal correction to Enthalpy 0.129577 Eh
Thermal correction to Gibbs Free Energy 0.060320 Eh
Sum of electronic and zero-point Energies -3678.156657 Eh
Sum of electronic and thermal Energies -3678.138219 Eh
Sum of electronic and thermal Enthalpies -3678.137275 Eh
Sum of electronic and thermal Free Energies -3678.206532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7936 -0.0006 1.4198 1.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9329 -162.0206 -155.3222 0.0055 -10.0052 -0.0034

Report data Creative Commons License
This HTML file Creative Commons License