GENERAL INFO

Title: 000053226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1685.49465074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3077 0.1441 0.5386 1.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1220 -121.4768 -120.1029 -2.3475 10.4594 0.4558

JOB |

Energies

Energy Value Units
SCF Done: -1685.49464193 Eh
Zero-point correction 0.236266 Eh
Thermal correction to Energy 0.257274 Eh
Thermal correction to Enthalpy 0.258218 Eh
Thermal correction to Gibbs Free Energy 0.184095 Eh
Sum of electronic and zero-point Energies -1685.258376 Eh
Sum of electronic and thermal Energies -1685.237368 Eh
Sum of electronic and thermal Enthalpies -1685.236424 Eh
Sum of electronic and thermal Free Energies -1685.310547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2970 -0.0429 -0.5800 1.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9524 -121.6166 -120.8343 -0.4554 -9.4941 1.3441

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