GENERAL INFO

Title: 000050892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32636
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: -3678.26304108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2189 0.0000 0.0000 0.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3448 -159.7957 -157.6321 0.0000 0.0006 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -3678.26304108 Eh
Zero-point correction 0.110186 Eh
Thermal correction to Energy 0.128625 Eh
Thermal correction to Enthalpy 0.129569 Eh
Thermal correction to Gibbs Free Energy 0.059282 Eh
Sum of electronic and zero-point Energies -3678.152855 Eh
Sum of electronic and thermal Energies -3678.134416 Eh
Sum of electronic and thermal Enthalpies -3678.133472 Eh
Sum of electronic and thermal Free Energies -3678.203760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2189 0.0000 0.0001 0.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4342 -159.7957 -157.6321 0.0000 -0.0003 0.0035

Report data Creative Commons License
This HTML file Creative Commons License