GENERAL INFO

Title: 000042266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1913.88707508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1967 -7.8411 0.1890 7.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5736 -159.4142 -144.4988 -12.0964 -0.3823 3.0126

JOB |

Energies

Energy Value Units
SCF Done: -1913.88709052 Eh
Zero-point correction 0.274851 Eh
Thermal correction to Energy 0.296982 Eh
Thermal correction to Enthalpy 0.297927 Eh
Thermal correction to Gibbs Free Energy 0.219342 Eh
Sum of electronic and zero-point Energies -1913.612239 Eh
Sum of electronic and thermal Energies -1913.590108 Eh
Sum of electronic and thermal Enthalpies -1913.589164 Eh
Sum of electronic and thermal Free Energies -1913.667748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8657 -7.7879 1.2456 7.9342

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0962 -153.7516 -144.0395 10.4875 -2.1449 -0.2583

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