GENERAL INFO

Title: /Paper/Outputs_Inputs_CGET/1s 1s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/23628
Program: Gaussian 09 EM64L-G09RevD.01
Author: García, Cristina
Formula: C7H6ClNO2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
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

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent DiChloroEthane
Eps= 10.125000
Eps(inf)= 2.087447

JOB |

Energies

Energy Value Units
SCF Done: -935.494507564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7661 2.7075 0.0230 3.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2215 -59.0487 -71.0799 1.1383 0.5886 2.8672

JOB |

Energies

Energy Value Units
SCF Done: -935.494507564 Eh
Zero-point correction 0.123110 Eh
Thermal correction to Energy 0.132596 Eh
Thermal correction to Enthalpy 0.133540 Eh
Thermal correction to Gibbs Free Energy 0.087471 Eh
Sum of electronic and zero-point Energies -935.371398 Eh
Sum of electronic and thermal Energies -935.361912 Eh
Sum of electronic and thermal Enthalpies -935.360968 Eh
Sum of electronic and thermal Free Energies -935.407036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7661 2.7075 0.0230 3.8707

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2215 -59.0487 -71.0799 1.1383 0.5886 2.8672

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