GENERAL INFO

Title: 000106041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 Cl 4 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: -2623.49076036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3696 0.1385 -0.0032 1.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8299 -169.4727 -152.4830 0.1806 0.0410 -0.8916

JOB |

Energies

Energy Value Units
SCF Done: -2623.49076822 Eh
Zero-point correction 0.250734 Eh
Thermal correction to Energy 0.271416 Eh
Thermal correction to Enthalpy 0.272361 Eh
Thermal correction to Gibbs Free Energy 0.199704 Eh
Sum of electronic and zero-point Energies -2623.240034 Eh
Sum of electronic and thermal Energies -2623.219352 Eh
Sum of electronic and thermal Enthalpies -2623.218408 Eh
Sum of electronic and thermal Free Energies -2623.291065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3693 -0.1411 0.0105 1.3766

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1532 -169.5238 -152.4379 -0.0732 -0.0520 -0.1822

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