GENERAL INFO

Title: 000206407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18Cl2N2O3
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: -1798.25785754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2942 -1.0501 -1.2520 1.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2081 -142.3630 -141.2578 -5.7900 -9.7673 0.7617

JOB |

Energies

Energy Value Units
SCF Done: -1798.25776007 Eh
Zero-point correction 0.305776 Eh
Thermal correction to Energy 0.326718 Eh
Thermal correction to Enthalpy 0.327662 Eh
Thermal correction to Gibbs Free Energy 0.248738 Eh
Sum of electronic and zero-point Energies -1797.951984 Eh
Sum of electronic and thermal Energies -1797.931042 Eh
Sum of electronic and thermal Enthalpies -1797.930098 Eh
Sum of electronic and thermal Free Energies -1798.009022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6109 -0.6018 1.4217 1.6603

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2376 -142.9018 -137.7143 2.5185 -7.2747 -0.3666

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