GENERAL INFO

Title: 000053222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1646.26394724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2434 -1.9136 -2.1991 3.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5415 -108.3164 -117.2759 4.2238 -9.6496 9.9791

JOB |

Energies

Energy Value Units
SCF Done: -1646.26397396 Eh
Zero-point correction 0.209149 Eh
Thermal correction to Energy 0.228340 Eh
Thermal correction to Enthalpy 0.229284 Eh
Thermal correction to Gibbs Free Energy 0.159370 Eh
Sum of electronic and zero-point Energies -1646.054825 Eh
Sum of electronic and thermal Energies -1646.035634 Eh
Sum of electronic and thermal Enthalpies -1646.034689 Eh
Sum of electronic and thermal Free Energies -1646.104604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2467 -1.8459 -2.2543 3.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6047 -108.7267 -118.6833 2.5305 -7.0221 10.5707

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