GENERAL INFO

Title: 000252744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Cl2O2
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: -1763.61295364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5690 -4.8005 -0.6443 6.0164

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4002 -150.8042 -134.9178 8.0406 1.6745 0.4450

JOB |

Energies

Energy Value Units
SCF Done: -1763.61297961 Eh
Zero-point correction 0.265223 Eh
Thermal correction to Energy 0.285254 Eh
Thermal correction to Enthalpy 0.286198 Eh
Thermal correction to Gibbs Free Energy 0.215357 Eh
Sum of electronic and zero-point Energies -1763.347757 Eh
Sum of electronic and thermal Energies -1763.327726 Eh
Sum of electronic and thermal Enthalpies -1763.326781 Eh
Sum of electronic and thermal Free Energies -1763.397622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4043 -4.8794 0.8930 6.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2107 -148.1505 -136.8207 6.1214 -0.6095 4.9979

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