GENERAL INFO

Title: 000032621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -2066.68660339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7035 4.6752 -0.4852 5.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1256 -142.0331 -134.7990 4.0181 -2.8796 0.3271

JOB |

Energies

Energy Value Units
SCF Done: -2066.68656822 Eh
Zero-point correction 0.300515 Eh
Thermal correction to Energy 0.321948 Eh
Thermal correction to Enthalpy 0.322892 Eh
Thermal correction to Gibbs Free Energy 0.245383 Eh
Sum of electronic and zero-point Energies -2066.386053 Eh
Sum of electronic and thermal Energies -2066.364621 Eh
Sum of electronic and thermal Enthalpies -2066.363676 Eh
Sum of electronic and thermal Free Energies -2066.441185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5118 -4.8048 -0.0886 5.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6461 -136.2525 -134.8555 -6.4743 2.1407 -0.3490

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