GENERAL INFO

Title: 000223759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28Cl2
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: -1659.74795678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8670 1.1816 -0.6115 1.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5882 -139.3201 -139.5955 -10.0809 0.0546 -0.7237

JOB |

Energies

Energy Value Units
SCF Done: -1659.74796282 Eh
Zero-point correction 0.426959 Eh
Thermal correction to Energy 0.447209 Eh
Thermal correction to Enthalpy 0.448153 Eh
Thermal correction to Gibbs Free Energy 0.379440 Eh
Sum of electronic and zero-point Energies -1659.321004 Eh
Sum of electronic and thermal Energies -1659.300754 Eh
Sum of electronic and thermal Enthalpies -1659.299810 Eh
Sum of electronic and thermal Free Energies -1659.368523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8341 1.2108 -0.6005 1.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0585 -138.5765 -139.6031 -8.8430 -0.1006 -0.7911

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