GENERAL INFO

Title: 000187854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 2 N 1 O 2
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: -1742.76807563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8045 0.2776 -1.2626 4.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3957 -120.3439 -139.5129 5.0859 2.2029 -0.9643

JOB |

Energies

Energy Value Units
SCF Done: -1742.76796412 Eh
Zero-point correction 0.271680 Eh
Thermal correction to Energy 0.291754 Eh
Thermal correction to Enthalpy 0.292698 Eh
Thermal correction to Gibbs Free Energy 0.221236 Eh
Sum of electronic and zero-point Energies -1742.496284 Eh
Sum of electronic and thermal Energies -1742.476210 Eh
Sum of electronic and thermal Enthalpies -1742.475266 Eh
Sum of electronic and thermal Free Energies -1742.546729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7662 0.1860 -1.3886 4.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9770 -124.8287 -133.5876 4.0444 0.9877 -9.2198

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