GENERAL INFO

Title: 000003667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 2 O 4
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: -1878.22545680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4348 7.2391 3.3657 7.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0487 -153.1877 -146.9430 -10.3927 -6.1710 -2.1202

JOB |

Energies

Energy Value Units
SCF Done: -1878.22544874 Eh
Zero-point correction 0.314291 Eh
Thermal correction to Energy 0.336222 Eh
Thermal correction to Enthalpy 0.337166 Eh
Thermal correction to Gibbs Free Energy 0.259506 Eh
Sum of electronic and zero-point Energies -1877.911158 Eh
Sum of electronic and thermal Energies -1877.889227 Eh
Sum of electronic and thermal Enthalpies -1877.888283 Eh
Sum of electronic and thermal Free Energies -1877.965943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0819 -7.9157 1.1224 7.9953

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0521 -148.3829 -146.2373 -10.7466 2.7409 -0.9081

Report data Creative Commons License
This HTML file Creative Commons License