GENERAL INFO

Title: 000269866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10Cl2O2
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: -1761.17141193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0018 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1988 -160.7093 -124.7425 -5.4388 -0.0014 -0.0098

JOB |

Energies

Energy Value Units
SCF Done: -1761.17137694 Eh
Zero-point correction 0.221622 Eh
Thermal correction to Energy 0.238741 Eh
Thermal correction to Enthalpy 0.239685 Eh
Thermal correction to Gibbs Free Energy 0.174693 Eh
Sum of electronic and zero-point Energies -1760.949755 Eh
Sum of electronic and thermal Energies -1760.932636 Eh
Sum of electronic and thermal Enthalpies -1760.931692 Eh
Sum of electronic and thermal Free Energies -1760.996684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0018 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7819 -161.1263 -124.7428 3.0287 -0.0020 0.0019

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