GENERAL INFO

Title: 000258825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12Cl2N2O2
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: -1871.80748906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2938 0.7686 0.0457 4.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9793 -146.1772 -158.4983 13.6079 -0.0245 -0.0637

JOB |

Energies

Energy Value Units
SCF Done: -1871.80748978 Eh
Zero-point correction 0.257377 Eh
Thermal correction to Energy 0.277861 Eh
Thermal correction to Enthalpy 0.278805 Eh
Thermal correction to Gibbs Free Energy 0.204163 Eh
Sum of electronic and zero-point Energies -1871.550113 Eh
Sum of electronic and thermal Energies -1871.529629 Eh
Sum of electronic and thermal Enthalpies -1871.528685 Eh
Sum of electronic and thermal Free Energies -1871.603327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2943 -0.7671 0.0046 4.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8209 -146.1226 -158.4975 -12.8443 -0.0255 -0.0591

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