GENERAL INFO

Title: 000272387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2N2O2
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: -1756.48880274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8932 -1.1934 -2.6658 3.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1277 -137.5387 -140.6601 -26.0835 14.9466 0.1942

JOB |

Energies

Energy Value Units
SCF Done: -1756.48877287 Eh
Zero-point correction 0.217755 Eh
Thermal correction to Energy 0.235264 Eh
Thermal correction to Enthalpy 0.236208 Eh
Thermal correction to Gibbs Free Energy 0.171459 Eh
Sum of electronic and zero-point Energies -1756.271018 Eh
Sum of electronic and thermal Energies -1756.253509 Eh
Sum of electronic and thermal Enthalpies -1756.252565 Eh
Sum of electronic and thermal Free Energies -1756.317314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0079 -0.9309 -2.7286 3.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3258 -134.4949 -141.6485 -28.4414 11.3434 0.3354

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