GENERAL INFO

Title: 000081667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 2 O 5
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: -1568.03364233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 2.3519 -5.3552 5.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6900 -89.8747 -103.9432 -0.0286 -0.0334 2.3066

JOB |

Energies

Energy Value Units
SCF Done: -1568.03359692 Eh
Zero-point correction 0.171215 Eh
Thermal correction to Energy 0.187241 Eh
Thermal correction to Enthalpy 0.188186 Eh
Thermal correction to Gibbs Free Energy 0.122153 Eh
Sum of electronic and zero-point Energies -1567.862382 Eh
Sum of electronic and thermal Energies -1567.846356 Eh
Sum of electronic and thermal Enthalpies -1567.845411 Eh
Sum of electronic and thermal Free Energies -1567.911444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 5.2833 -2.5090 5.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6943 -91.8142 -95.5045 0.0060 -0.0083 5.6444

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