GENERAL INFO

Title: 000192179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 Cl 2 N 5
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: -1661.39666870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1429 -0.1655 -1.3377 6.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2105 -127.7506 -131.3734 0.2800 5.9215 -3.7876

JOB |

Energies

Energy Value Units
SCF Done: -1661.39658944 Eh
Zero-point correction 0.304981 Eh
Thermal correction to Energy 0.324060 Eh
Thermal correction to Enthalpy 0.325004 Eh
Thermal correction to Gibbs Free Energy 0.257956 Eh
Sum of electronic and zero-point Energies -1661.091608 Eh
Sum of electronic and thermal Energies -1661.072529 Eh
Sum of electronic and thermal Enthalpies -1661.071585 Eh
Sum of electronic and thermal Free Energies -1661.138634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2022 -1.0435 0.0205 6.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5531 -133.1888 -124.9802 -3.5133 0.3606 0.6438

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