GENERAL INFO

Title: 000190113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 Cl 2 O 8
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: -2332.16884550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3048 -4.1772 2.2180 4.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3441 -185.5787 -190.4994 10.5648 9.9441 -1.5273

JOB |

Energies

Energy Value Units
SCF Done: -2332.16888071 Eh
Zero-point correction 0.374736 Eh
Thermal correction to Energy 0.404999 Eh
Thermal correction to Enthalpy 0.405943 Eh
Thermal correction to Gibbs Free Energy 0.310118 Eh
Sum of electronic and zero-point Energies -2331.794144 Eh
Sum of electronic and thermal Energies -2331.763882 Eh
Sum of electronic and thermal Enthalpies -2331.762938 Eh
Sum of electronic and thermal Free Energies -2331.858762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9976 4.4657 -1.2354 4.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5557 -179.6329 -190.3936 -5.0955 -12.2224 0.9080

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