GENERAL INFO

Title: 000072970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 3 N 5 O 2
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: -2348.31689311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1814 -3.0926 -0.0841 3.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7321 -147.5410 -167.6878 -1.3605 -3.0098 2.9612

JOB |

Energies

Energy Value Units
SCF Done: -2348.31685430 Eh
Zero-point correction 0.335289 Eh
Thermal correction to Energy 0.361958 Eh
Thermal correction to Enthalpy 0.362902 Eh
Thermal correction to Gibbs Free Energy 0.274914 Eh
Sum of electronic and zero-point Energies -2347.981565 Eh
Sum of electronic and thermal Energies -2347.954897 Eh
Sum of electronic and thermal Enthalpies -2347.953953 Eh
Sum of electronic and thermal Free Energies -2348.041941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7229 -1.7842 -0.6107 3.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0611 -152.1665 -164.9580 4.9821 1.0802 7.9065

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