GENERAL INFO

Title: 000255545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22Cl2N4O2
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: -1758.88344512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4584 2.3443 0.1020 2.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3974 -134.8422 -137.3818 -10.7180 -7.7876 3.4371

JOB |

Energies

Energy Value Units
SCF Done: -1758.88341635 Eh
Zero-point correction 0.347759 Eh
Thermal correction to Energy 0.369853 Eh
Thermal correction to Enthalpy 0.370797 Eh
Thermal correction to Gibbs Free Energy 0.292779 Eh
Sum of electronic and zero-point Energies -1758.535657 Eh
Sum of electronic and thermal Energies -1758.513563 Eh
Sum of electronic and thermal Enthalpies -1758.512619 Eh
Sum of electronic and thermal Free Energies -1758.590637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0365 -2.5538 0.1855 2.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8035 -130.2510 -137.9492 12.3653 5.6065 4.1658

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