GENERAL INFO

Title: 000033396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21888
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: -2121.97644184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1076 -5.9472 0.0043 5.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2514 -146.1798 -142.0976 0.0206 1.2658 0.1048

JOB |

Energies

Energy Value Units
SCF Done: -2121.97648271 Eh
Zero-point correction 0.316916 Eh
Thermal correction to Energy 0.340521 Eh
Thermal correction to Enthalpy 0.341465 Eh
Thermal correction to Gibbs Free Energy 0.260142 Eh
Sum of electronic and zero-point Energies -2121.659567 Eh
Sum of electronic and thermal Energies -2121.635961 Eh
Sum of electronic and thermal Enthalpies -2121.635017 Eh
Sum of electronic and thermal Free Energies -2121.716341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9459 0.1650 -0.0102 5.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1978 -122.2855 -142.1093 -0.9396 -0.1502 1.1625

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