GENERAL INFO

Title: 000263269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl3N4O4
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: -2516.89535832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5000 -2.9822 2.1680 9.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9749 -184.9231 -177.4501 6.8805 -7.7181 -0.2137

JOB |

Energies

Energy Value Units
SCF Done: -2516.89536209 Eh
Zero-point correction 0.293522 Eh
Thermal correction to Energy 0.319795 Eh
Thermal correction to Enthalpy 0.320739 Eh
Thermal correction to Gibbs Free Energy 0.234096 Eh
Sum of electronic and zero-point Energies -2516.601840 Eh
Sum of electronic and thermal Energies -2516.575567 Eh
Sum of electronic and thermal Enthalpies -2516.574623 Eh
Sum of electronic and thermal Free Energies -2516.661266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3787 3.0505 -2.5176 9.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.5447 -184.1927 -176.2912 -3.3708 7.2088 -0.6796

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