GENERAL INFO

Title: 000126914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 2 N 3
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: -1625.67659373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0851 -4.9173 -2.1290 6.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5718 -115.4133 -126.7187 -7.4255 -4.6956 5.5947

JOB |

Energies

Energy Value Units
SCF Done: -1625.67650740 Eh
Zero-point correction 0.259336 Eh
Thermal correction to Energy 0.278747 Eh
Thermal correction to Enthalpy 0.279691 Eh
Thermal correction to Gibbs Free Energy 0.210097 Eh
Sum of electronic and zero-point Energies -1625.417171 Eh
Sum of electronic and thermal Energies -1625.397760 Eh
Sum of electronic and thermal Enthalpies -1625.396816 Eh
Sum of electronic and thermal Free Energies -1625.466410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2259 -5.6060 -1.8878 6.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7964 -118.9270 -126.2854 11.0478 3.3880 5.7580

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