GENERAL INFO

Title: 000014840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1803.28182690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8939 1.4444 1.4384 4.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4310 -143.1030 -135.8908 4.6683 7.0415 -4.0110

JOB |

Energies

Energy Value Units
SCF Done: -1803.28173920 Eh
Zero-point correction 0.322424 Eh
Thermal correction to Energy 0.346146 Eh
Thermal correction to Enthalpy 0.347090 Eh
Thermal correction to Gibbs Free Energy 0.262179 Eh
Sum of electronic and zero-point Energies -1802.959315 Eh
Sum of electronic and thermal Energies -1802.935593 Eh
Sum of electronic and thermal Enthalpies -1802.934649 Eh
Sum of electronic and thermal Free Energies -1803.019560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8534 1.7328 -1.2110 4.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2664 -144.5278 -134.6366 -5.2200 5.2933 2.4906

Report data Creative Commons License
This HTML file Creative Commons License