GENERAL INFO

Title: 000031878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 3 N 4 O 4
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: -2516.93800147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8093 -1.3536 0.0725 9.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.5283 -171.2049 -183.1478 2.3027 4.3488 -0.6434

JOB |

Energies

Energy Value Units
SCF Done: -2516.93799902 Eh
Zero-point correction 0.294446 Eh
Thermal correction to Energy 0.321541 Eh
Thermal correction to Enthalpy 0.322485 Eh
Thermal correction to Gibbs Free Energy 0.232421 Eh
Sum of electronic and zero-point Energies -2516.643553 Eh
Sum of electronic and thermal Energies -2516.616458 Eh
Sum of electronic and thermal Enthalpies -2516.615514 Eh
Sum of electronic and thermal Free Energies -2516.705578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7778 -1.4345 0.6268 9.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.7586 -170.8759 -182.7721 1.4835 1.9552 -0.6295

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