GENERAL INFO

Title: 000254234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl3N5
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: -2232.54545600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5346 0.3955 -0.0372 6.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5601 -151.2769 -155.4575 -5.2380 2.9540 -14.3663

JOB |

Energies

Energy Value Units
SCF Done: -2232.54542691 Eh
Zero-point correction 0.272089 Eh
Thermal correction to Energy 0.292898 Eh
Thermal correction to Enthalpy 0.293842 Eh
Thermal correction to Gibbs Free Energy 0.217969 Eh
Sum of electronic and zero-point Energies -2232.273338 Eh
Sum of electronic and thermal Energies -2232.252529 Eh
Sum of electronic and thermal Enthalpies -2232.251585 Eh
Sum of electronic and thermal Free Energies -2232.327458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5216 -0.5529 -0.1532 6.5468

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8134 -154.1639 -152.2744 -3.5242 -2.6198 14.6102

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