GENERAL INFO

Title: 000193158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 13 Cl 2 N 1 O 3
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: -1892.85549691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7208 -0.1713 0.3887 1.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5268 -162.6842 -151.1427 -9.5566 1.9251 -5.9358

JOB |

Energies

Energy Value Units
SCF Done: -1892.85551371 Eh
Zero-point correction 0.265203 Eh
Thermal correction to Energy 0.286873 Eh
Thermal correction to Enthalpy 0.287817 Eh
Thermal correction to Gibbs Free Energy 0.209104 Eh
Sum of electronic and zero-point Energies -1892.590311 Eh
Sum of electronic and thermal Energies -1892.568641 Eh
Sum of electronic and thermal Enthalpies -1892.567697 Eh
Sum of electronic and thermal Free Energies -1892.646410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6729 -0.4900 -0.3195 1.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2034 -168.2626 -150.8290 3.1925 -4.2370 -3.7267

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