GENERAL INFO

Title: 000231338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl3N3O
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: -2197.15382925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7895 7.0510 -2.2917 8.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4217 -138.6481 -152.4299 -1.0964 -0.0234 -5.7954

JOB |

Energies

Energy Value Units
SCF Done: -2197.15376257 Eh
Zero-point correction 0.243001 Eh
Thermal correction to Energy 0.261572 Eh
Thermal correction to Enthalpy 0.262516 Eh
Thermal correction to Gibbs Free Energy 0.193848 Eh
Sum of electronic and zero-point Energies -2196.910761 Eh
Sum of electronic and thermal Energies -2196.892191 Eh
Sum of electronic and thermal Enthalpies -2196.891246 Eh
Sum of electronic and thermal Free Energies -2196.959915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7383 -5.4942 5.0170 8.3265

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5231 -144.3177 -144.0413 0.6177 0.9682 -10.4124

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