GENERAL INFO

Title: 000183892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 4 O 2
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: -2528.89168531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0889 3.7657 2.0612 4.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0972 -140.9521 -138.2125 4.8088 2.4445 -0.6006

JOB |

Energies

Energy Value Units
SCF Done: -2528.89162942 Eh
Zero-point correction 0.201242 Eh
Thermal correction to Energy 0.221680 Eh
Thermal correction to Enthalpy 0.222624 Eh
Thermal correction to Gibbs Free Energy 0.149507 Eh
Sum of electronic and zero-point Energies -2528.690387 Eh
Sum of electronic and thermal Energies -2528.669950 Eh
Sum of electronic and thermal Enthalpies -2528.669006 Eh
Sum of electronic and thermal Free Energies -2528.742122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4495 3.4715 -2.1763 4.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4499 -137.6592 -137.7652 -3.5792 1.1842 -0.6091

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