GENERAL INFO

Title: 000295474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2N2O4
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: -1868.60091136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4363 -6.1974 1.8615 6.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0694 -141.9896 -143.2513 26.7374 -8.5297 1.8820

JOB |

Energies

Energy Value Units
SCF Done: -1868.60091546 Eh
Zero-point correction 0.217582 Eh
Thermal correction to Energy 0.237770 Eh
Thermal correction to Enthalpy 0.238714 Eh
Thermal correction to Gibbs Free Energy 0.165005 Eh
Sum of electronic and zero-point Energies -1868.383333 Eh
Sum of electronic and thermal Energies -1868.363146 Eh
Sum of electronic and thermal Enthalpies -1868.362202 Eh
Sum of electronic and thermal Free Energies -1868.435911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9382 6.4165 0.0874 6.4853

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2926 -140.2878 -142.1021 -30.0439 -0.2445 -0.0596

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