GENERAL INFO

Title: 000003278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1722.38098895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9277 -4.0146 0.2124 4.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4349 -125.9752 -127.1487 13.0794 16.9661 -4.7454

JOB |

Energies

Energy Value Units
SCF Done: -1722.38092712 Eh
Zero-point correction 0.221130 Eh
Thermal correction to Energy 0.240964 Eh
Thermal correction to Enthalpy 0.241909 Eh
Thermal correction to Gibbs Free Energy 0.169515 Eh
Sum of electronic and zero-point Energies -1722.159798 Eh
Sum of electronic and thermal Energies -1722.139963 Eh
Sum of electronic and thermal Enthalpies -1722.139019 Eh
Sum of electronic and thermal Free Energies -1722.211412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9475 -3.3360 2.2264 4.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0377 -129.1538 -124.3294 19.7583 8.1169 -3.4430

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