GENERAL INFO

Title: 000033481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -2121.99007302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3055 5.1687 0.0678 5.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5019 -140.3740 -141.9918 -0.4128 -3.7353 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2121.99005232 Eh
Zero-point correction 0.317407 Eh
Thermal correction to Energy 0.340699 Eh
Thermal correction to Enthalpy 0.341643 Eh
Thermal correction to Gibbs Free Energy 0.260530 Eh
Sum of electronic and zero-point Energies -2121.672646 Eh
Sum of electronic and thermal Energies -2121.649354 Eh
Sum of electronic and thermal Enthalpies -2121.648409 Eh
Sum of electronic and thermal Free Energies -2121.729522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4061 -5.1623 -0.0286 5.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3315 -138.4585 -142.1593 -0.5926 3.2272 -0.0622

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