GENERAL INFO

Title: 000096586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 Cl 2 N 4 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: -1758.87665001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6622 -2.7075 0.7427 3.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8849 -146.3147 -136.6568 7.8212 -5.0116 6.6271

JOB |

Energies

Energy Value Units
SCF Done: -1758.87666414 Eh
Zero-point correction 0.347658 Eh
Thermal correction to Energy 0.369780 Eh
Thermal correction to Enthalpy 0.370724 Eh
Thermal correction to Gibbs Free Energy 0.293549 Eh
Sum of electronic and zero-point Energies -1758.529006 Eh
Sum of electronic and thermal Energies -1758.506885 Eh
Sum of electronic and thermal Enthalpies -1758.505940 Eh
Sum of electronic and thermal Free Energies -1758.583115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5228 -3.5074 -0.5893 3.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0458 -139.6905 -135.7723 -15.0822 -6.3715 -4.2872

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