GENERAL INFO

Title: 000185894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -3606.94465259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0704 0.5742 -2.0849 2.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3877 -161.0501 -144.4164 1.6887 -4.3365 -4.9711

JOB |

Energies

Energy Value Units
SCF Done: -3606.94470582 Eh
Zero-point correction 0.192319 Eh
Thermal correction to Energy 0.210251 Eh
Thermal correction to Enthalpy 0.211196 Eh
Thermal correction to Gibbs Free Energy 0.145137 Eh
Sum of electronic and zero-point Energies -3606.752387 Eh
Sum of electronic and thermal Energies -3606.734454 Eh
Sum of electronic and thermal Enthalpies -3606.733510 Eh
Sum of electronic and thermal Free Energies -3606.799569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7631 0.9602 2.2202 2.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9272 -160.6646 -143.0436 -0.6269 -2.4206 5.6726

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