GENERAL INFO

Title: 000295427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12Cl2N2O4
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: -1907.83966723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5537 -1.8863 5.1621 6.5447

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0573 -145.5872 -162.1136 -2.7327 31.2367 -0.4167

JOB |

Energies

Energy Value Units
SCF Done: -1907.83968201 Eh
Zero-point correction 0.245859 Eh
Thermal correction to Energy 0.267190 Eh
Thermal correction to Enthalpy 0.268134 Eh
Thermal correction to Gibbs Free Energy 0.191516 Eh
Sum of electronic and zero-point Energies -1907.593823 Eh
Sum of electronic and thermal Energies -1907.572492 Eh
Sum of electronic and thermal Enthalpies -1907.571548 Eh
Sum of electronic and thermal Free Energies -1907.648166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0259 3.9468 -1.4101 6.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9128 -147.7173 -141.5553 19.2368 -11.1195 -2.9871

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