GENERAL INFO

Title: 000003034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 3 N 6 O 1
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: -2323.78094113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0568 0.4115 0.9540 4.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3892 -153.8665 -162.0310 -20.3953 4.1756 3.9600

JOB |

Energies

Energy Value Units
SCF Done: -2323.78090902 Eh
Zero-point correction 0.263388 Eh
Thermal correction to Energy 0.286168 Eh
Thermal correction to Enthalpy 0.287112 Eh
Thermal correction to Gibbs Free Energy 0.207798 Eh
Sum of electronic and zero-point Energies -2323.517521 Eh
Sum of electronic and thermal Energies -2323.494741 Eh
Sum of electronic and thermal Enthalpies -2323.493797 Eh
Sum of electronic and thermal Free Energies -2323.573111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0834 0.8996 0.2374 4.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7502 -155.1189 -160.4569 -9.7330 17.8341 -4.1895

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