GENERAL INFO

Title: 000255999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20Cl2N4O2
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: -1833.78783000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.8514 0.0000 3.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0411 -134.8037 -145.3316 -0.0092 -5.3752 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -1833.78780977 Eh
Zero-point correction 0.334938 Eh
Thermal correction to Energy 0.357791 Eh
Thermal correction to Enthalpy 0.358735 Eh
Thermal correction to Gibbs Free Energy 0.276851 Eh
Sum of electronic and zero-point Energies -1833.452872 Eh
Sum of electronic and thermal Energies -1833.430019 Eh
Sum of electronic and thermal Enthalpies -1833.429075 Eh
Sum of electronic and thermal Free Energies -1833.510959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 3.8514 0.0004 3.8514

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3329 -135.5686 -145.0398 -0.0056 5.1804 -0.0070

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