GENERAL INFO

Title: 000295435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Cl3N2O4
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: -2367.21255818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1979 -2.6999 6.3294 7.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5421 -159.1107 -174.3998 0.6985 28.4332 2.5220

JOB |

Energies

Energy Value Units
SCF Done: -2367.21253619 Eh
Zero-point correction 0.236003 Eh
Thermal correction to Energy 0.258687 Eh
Thermal correction to Enthalpy 0.259631 Eh
Thermal correction to Gibbs Free Energy 0.179219 Eh
Sum of electronic and zero-point Energies -2366.976534 Eh
Sum of electronic and thermal Energies -2366.953850 Eh
Sum of electronic and thermal Enthalpies -2366.952905 Eh
Sum of electronic and thermal Free Energies -2367.033317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3989 6.1203 -0.8728 7.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8582 -164.8542 -152.8279 20.3549 -7.6474 -2.7615

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