GENERAL INFO

Title: 000171491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107983
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: -1913.88741549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1210 6.8268 3.5638 7.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9077 -156.6600 -148.1606 -10.6968 -8.3971 -5.2461

JOB |

Energies

Energy Value Units
SCF Done: -1913.88739097 Eh
Zero-point correction 0.274834 Eh
Thermal correction to Energy 0.296951 Eh
Thermal correction to Enthalpy 0.297896 Eh
Thermal correction to Gibbs Free Energy 0.219873 Eh
Sum of electronic and zero-point Energies -1913.612557 Eh
Sum of electronic and thermal Energies -1913.590440 Eh
Sum of electronic and thermal Enthalpies -1913.589495 Eh
Sum of electronic and thermal Free Energies -1913.667518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1235 -7.4742 1.8538 7.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7086 -154.5448 -144.9552 -11.1610 5.3530 0.3578

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