GENERAL INFO

Title: 000256942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2N4O4
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: -1943.65720867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0740 -2.6432 -0.7012 2.9380

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1404 -153.8280 -150.8886 -7.1421 -3.6319 2.8875

JOB |

Energies

Energy Value Units
SCF Done: -1943.65719694 Eh
Zero-point correction 0.292506 Eh
Thermal correction to Energy 0.315616 Eh
Thermal correction to Enthalpy 0.316560 Eh
Thermal correction to Gibbs Free Energy 0.235375 Eh
Sum of electronic and zero-point Energies -1943.364691 Eh
Sum of electronic and thermal Energies -1943.341581 Eh
Sum of electronic and thermal Enthalpies -1943.340637 Eh
Sum of electronic and thermal Free Energies -1943.421822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8116 -2.7233 -0.7469 2.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8985 -154.1652 -150.6606 -8.4516 -3.6843 3.1648

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