GENERAL INFO

Title: 000266857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165579
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: -1871.68074132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7776 1.4963 -1.1839 5.1445

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9217 -141.8422 -151.1548 -8.3071 12.2912 4.9018

JOB |

Energies

Energy Value Units
SCF Done: -1871.68078583 Eh
Zero-point correction 0.254644 Eh
Thermal correction to Energy 0.275189 Eh
Thermal correction to Enthalpy 0.276133 Eh
Thermal correction to Gibbs Free Energy 0.202449 Eh
Sum of electronic and zero-point Energies -1871.426142 Eh
Sum of electronic and thermal Energies -1871.405597 Eh
Sum of electronic and thermal Enthalpies -1871.404653 Eh
Sum of electronic and thermal Free Energies -1871.478337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7355 -1.4367 1.4056 5.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3493 -145.4729 -150.5291 10.0114 -12.2565 8.5226

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