GENERAL INFO

Title: 000271841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Cl2N2O3
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: -1948.15851293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2279 -3.2341 -2.9030 4.5160

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4509 -146.6404 -165.7438 9.4872 6.0735 -3.8958

JOB |

Energies

Energy Value Units
SCF Done: -1948.15851776 Eh
Zero-point correction 0.280338 Eh
Thermal correction to Energy 0.303260 Eh
Thermal correction to Enthalpy 0.304204 Eh
Thermal correction to Gibbs Free Energy 0.226060 Eh
Sum of electronic and zero-point Energies -1947.878180 Eh
Sum of electronic and thermal Energies -1947.855258 Eh
Sum of electronic and thermal Enthalpies -1947.854313 Eh
Sum of electronic and thermal Free Energies -1947.932458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1995 3.2908 2.8506 4.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7066 -145.5602 -165.8801 -8.8948 -6.1820 -3.7928

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