GENERAL INFO

Title: 000187845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 2 O 3
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: -1804.20642127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6930 0.4459 -0.1358 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4897 -150.5965 -145.6975 -24.3991 12.3528 3.1823

JOB |

Energies

Energy Value Units
SCF Done: -1804.20642064 Eh
Zero-point correction 0.326142 Eh
Thermal correction to Energy 0.351009 Eh
Thermal correction to Enthalpy 0.351953 Eh
Thermal correction to Gibbs Free Energy 0.266123 Eh
Sum of electronic and zero-point Energies -1803.880279 Eh
Sum of electronic and thermal Energies -1803.855412 Eh
Sum of electronic and thermal Enthalpies -1803.854468 Eh
Sum of electronic and thermal Free Energies -1803.940297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5209 -1.0550 -0.0295 2.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1219 -139.0812 -146.6855 -20.8046 -12.6226 -1.3811

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