GENERAL INFO

Title: 000041028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1761.67010821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8620 7.8401 0.1062 8.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1390 -133.8464 -128.5249 -5.0657 1.0229 -1.2401

JOB |

Energies

Energy Value Units
SCF Done: -1761.67011423 Eh
Zero-point correction 0.250753 Eh
Thermal correction to Energy 0.271123 Eh
Thermal correction to Enthalpy 0.272067 Eh
Thermal correction to Gibbs Free Energy 0.199010 Eh
Sum of electronic and zero-point Energies -1761.419361 Eh
Sum of electronic and thermal Energies -1761.398992 Eh
Sum of electronic and thermal Enthalpies -1761.398048 Eh
Sum of electronic and thermal Free Energies -1761.471104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9440 -7.8150 -0.3020 8.0588

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1220 -128.5044 -128.4638 -5.4241 -1.2223 0.6263

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