GENERAL INFO

Title: 000032705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 3 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: -2119.55088340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6506 6.0681 0.2472 6.6264

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6839 -139.5975 -136.3555 6.0935 5.0109 0.4532

JOB |

Energies

Energy Value Units
SCF Done: -2119.55079774 Eh
Zero-point correction 0.271135 Eh
Thermal correction to Energy 0.293693 Eh
Thermal correction to Enthalpy 0.294638 Eh
Thermal correction to Gibbs Free Energy 0.213678 Eh
Sum of electronic and zero-point Energies -2119.279662 Eh
Sum of electronic and thermal Energies -2119.257104 Eh
Sum of electronic and thermal Enthalpies -2119.256160 Eh
Sum of electronic and thermal Free Energies -2119.337120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4029 6.4742 0.1216 6.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4917 -137.7888 -136.8863 11.5643 5.9955 -0.8841

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