GENERAL INFO

Title: 000073665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 3 N 3 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: -2274.63396315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2574 4.4515 5.7104 7.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0870 -163.0890 -153.8055 6.9242 13.6656 -2.1456

JOB |

Energies

Energy Value Units
SCF Done: -2274.63384511 Eh
Zero-point correction 0.288557 Eh
Thermal correction to Energy 0.312099 Eh
Thermal correction to Enthalpy 0.313043 Eh
Thermal correction to Gibbs Free Energy 0.229862 Eh
Sum of electronic and zero-point Energies -2274.345288 Eh
Sum of electronic and thermal Energies -2274.321746 Eh
Sum of electronic and thermal Enthalpies -2274.320802 Eh
Sum of electronic and thermal Free Energies -2274.403983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2787 -3.3280 6.5469 7.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3211 -163.4786 -157.5497 3.4565 -16.2002 7.0979

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