GENERAL INFO

Title: 000240014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16Cl2N2O2
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: -1759.97977012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1701 2.4508 0.3443 4.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7543 -160.4445 -139.2814 -3.6457 -5.8158 -7.0192

JOB |

Energies

Energy Value Units
SCF Done: -1759.97977945 Eh
Zero-point correction 0.282149 Eh
Thermal correction to Energy 0.304259 Eh
Thermal correction to Enthalpy 0.305203 Eh
Thermal correction to Gibbs Free Energy 0.226273 Eh
Sum of electronic and zero-point Energies -1759.697630 Eh
Sum of electronic and thermal Energies -1759.675520 Eh
Sum of electronic and thermal Enthalpies -1759.674576 Eh
Sum of electronic and thermal Free Energies -1759.753507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2401 -2.3554 0.3518 4.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0571 -161.8265 -137.1021 7.2812 4.7166 -0.3876

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