GENERAL INFO

Title: 000295219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185628
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: -1664.28739710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2680 -0.2445 -1.2484 2.6004

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4542 -128.0346 -120.0061 -1.1703 -7.3358 2.8456

JOB |

Energies

Energy Value Units
SCF Done: -1664.28742108 Eh
Zero-point correction 0.217259 Eh
Thermal correction to Energy 0.234365 Eh
Thermal correction to Enthalpy 0.235309 Eh
Thermal correction to Gibbs Free Energy 0.169128 Eh
Sum of electronic and zero-point Energies -1664.070162 Eh
Sum of electronic and thermal Energies -1664.053056 Eh
Sum of electronic and thermal Enthalpies -1664.052112 Eh
Sum of electronic and thermal Free Energies -1664.118293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3021 -1.2085 0.0021 2.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6945 -119.1273 -128.9023 -6.8300 -0.0444 -0.0273

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