GENERAL INFO

Title: 000266783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20Cl2O5
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: -1992.59771853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5894 0.4364 -0.0741 1.6498

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4865 -182.9804 -144.1240 0.8018 17.2722 2.6787

JOB |

Energies

Energy Value Units
SCF Done: -1992.59775232 Eh
Zero-point correction 0.345986 Eh
Thermal correction to Energy 0.371371 Eh
Thermal correction to Enthalpy 0.372316 Eh
Thermal correction to Gibbs Free Energy 0.287645 Eh
Sum of electronic and zero-point Energies -1992.251766 Eh
Sum of electronic and thermal Energies -1992.226381 Eh
Sum of electronic and thermal Enthalpies -1992.225437 Eh
Sum of electronic and thermal Free Energies -1992.310107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5358 -0.5997 -0.0337 1.6491

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2657 -181.8171 -143.2015 3.1202 -15.3028 -6.9641

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