GENERAL INFO

Title: 000260108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13Cl2NO2
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: -1817.65755128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2618 1.8374 1.7549 2.5543

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7308 -148.6243 -143.3873 28.0608 0.2345 -3.8635

JOB |

Energies

Energy Value Units
SCF Done: -1817.65760815 Eh
Zero-point correction 0.258306 Eh
Thermal correction to Energy 0.280272 Eh
Thermal correction to Enthalpy 0.281216 Eh
Thermal correction to Gibbs Free Energy 0.202822 Eh
Sum of electronic and zero-point Energies -1817.399302 Eh
Sum of electronic and thermal Energies -1817.377336 Eh
Sum of electronic and thermal Enthalpies -1817.376392 Eh
Sum of electronic and thermal Free Energies -1817.454786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7096 -1.4809 -1.1864 2.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6424 -113.7052 -144.2896 -7.5283 7.7888 0.7031

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