GENERAL INFO

Title: 000203460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 Cl 2 O 6
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: -2261.63313964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2898 0.4874 0.2078 0.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.1625 -187.9831 -195.1098 5.5469 -17.8444 2.4379

JOB |

Energies

Energy Value Units
SCF Done: -2261.63306713 Eh
Zero-point correction 0.440975 Eh
Thermal correction to Energy 0.473786 Eh
Thermal correction to Enthalpy 0.474730 Eh
Thermal correction to Gibbs Free Energy 0.372761 Eh
Sum of electronic and zero-point Energies -2261.192092 Eh
Sum of electronic and thermal Energies -2261.159281 Eh
Sum of electronic and thermal Enthalpies -2261.158337 Eh
Sum of electronic and thermal Free Energies -2261.260306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2788 0.5344 -0.0317 0.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.6819 -187.3209 -192.2887 1.3893 -13.3187 0.2328

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