GENERAL INFO

Title: 000236226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO2
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: -1664.29818196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8419 1.1820 0.2370 3.0871

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5966 -117.9271 -128.4545 -5.3349 -0.6844 2.0947

JOB |

Energies

Energy Value Units
SCF Done: -1664.29820607 Eh
Zero-point correction 0.216484 Eh
Thermal correction to Energy 0.233949 Eh
Thermal correction to Enthalpy 0.234894 Eh
Thermal correction to Gibbs Free Energy 0.168426 Eh
Sum of electronic and zero-point Energies -1664.081722 Eh
Sum of electronic and thermal Energies -1664.064257 Eh
Sum of electronic and thermal Enthalpies -1664.063312 Eh
Sum of electronic and thermal Free Energies -1664.129780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7593 1.3843 0.0396 3.0874

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3839 -117.3417 -128.8575 5.4222 0.0789 0.0529

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