GENERAL INFO

Title: 000241705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18Cl2N4
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: -1834.46038320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0815 1.6782 -0.3877 2.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7750 -159.7055 -157.5031 -9.0075 2.8469 -4.3345

JOB |

Energies

Energy Value Units
SCF Done: -1834.46038470 Eh
Zero-point correction 0.327513 Eh
Thermal correction to Energy 0.349497 Eh
Thermal correction to Enthalpy 0.350441 Eh
Thermal correction to Gibbs Free Energy 0.271826 Eh
Sum of electronic and zero-point Energies -1834.132872 Eh
Sum of electronic and thermal Energies -1834.110888 Eh
Sum of electronic and thermal Enthalpies -1834.109944 Eh
Sum of electronic and thermal Free Energies -1834.188559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0823 1.6759 0.3926 2.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3125 -159.8628 -157.4423 10.4622 3.2614 4.3193

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