GENERAL INFO

Title: 000118700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 Cl 2 O 2
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: -1423.47676045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0576 3.0437 -0.0484 3.0446

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4429 -104.5257 -95.9757 -0.6720 -18.8206 0.1818

JOB |

Energies

Energy Value Units
SCF Done: -1423.47673167 Eh
Zero-point correction 0.260958 Eh
Thermal correction to Energy 0.277564 Eh
Thermal correction to Enthalpy 0.278508 Eh
Thermal correction to Gibbs Free Energy 0.210863 Eh
Sum of electronic and zero-point Energies -1423.215774 Eh
Sum of electronic and thermal Energies -1423.199168 Eh
Sum of electronic and thermal Enthalpies -1423.198223 Eh
Sum of electronic and thermal Free Energies -1423.265869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0545 3.0439 -0.0407 3.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2347 -102.2437 -94.1769 -0.0420 -19.5197 0.0414

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