GENERAL INFO

Title: 000030205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1642.91239592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3923 2.7447 -1.0428 4.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8012 -98.6303 -107.7826 1.3931 -8.0408 -8.1500

JOB |

Energies

Energy Value Units
SCF Done: -1642.91243677 Eh
Zero-point correction 0.158586 Eh
Thermal correction to Energy 0.175694 Eh
Thermal correction to Enthalpy 0.176639 Eh
Thermal correction to Gibbs Free Energy 0.112314 Eh
Sum of electronic and zero-point Energies -1642.753850 Eh
Sum of electronic and thermal Energies -1642.736742 Eh
Sum of electronic and thermal Enthalpies -1642.735798 Eh
Sum of electronic and thermal Free Energies -1642.800122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6079 4.2679 1.2413 4.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3026 -96.0092 -109.4222 2.8326 -10.1238 -1.5777

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