GENERAL INFO

Title: 000097845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1628.61736814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2412 0.9338 0.3013 3.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1579 -134.8593 -120.8613 -6.9919 -2.8336 0.7009

JOB |

Energies

Energy Value Units
SCF Done: -1628.61736794 Eh
Zero-point correction 0.256253 Eh
Thermal correction to Energy 0.274844 Eh
Thermal correction to Enthalpy 0.275789 Eh
Thermal correction to Gibbs Free Energy 0.205546 Eh
Sum of electronic and zero-point Energies -1628.361115 Eh
Sum of electronic and thermal Energies -1628.342524 Eh
Sum of electronic and thermal Enthalpies -1628.341579 Eh
Sum of electronic and thermal Free Energies -1628.411822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2430 0.9300 0.2938 3.3865

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1323 -134.9460 -120.8456 -7.7252 -2.9788 0.6910

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