GENERAL INFO

Title: 000034989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 Cl 3 N 4
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: -2105.93435703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6169 -1.0506 -0.5993 5.7456

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2418 -134.9644 -141.4990 -0.2848 -2.1177 -1.8630

JOB |

Energies

Energy Value Units
SCF Done: -2105.93436245 Eh
Zero-point correction 0.327642 Eh
Thermal correction to Energy 0.350706 Eh
Thermal correction to Enthalpy 0.351651 Eh
Thermal correction to Gibbs Free Energy 0.271215 Eh
Sum of electronic and zero-point Energies -2105.606721 Eh
Sum of electronic and thermal Energies -2105.583656 Eh
Sum of electronic and thermal Enthalpies -2105.582712 Eh
Sum of electronic and thermal Free Energies -2105.663147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6748 0.7668 -0.4753 5.7461

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2174 -135.0585 -141.3178 0.6097 1.3260 1.7554

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