GENERAL INFO

Title: 000278047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177264
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: -1756.50328991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4296 0.4549 0.0007 6.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9097 -135.5074 -137.7159 -6.1000 -0.0039 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1756.50335148 Eh
Zero-point correction 0.218263 Eh
Thermal correction to Energy 0.235607 Eh
Thermal correction to Enthalpy 0.236551 Eh
Thermal correction to Gibbs Free Energy 0.171973 Eh
Sum of electronic and zero-point Energies -1756.285089 Eh
Sum of electronic and thermal Energies -1756.267745 Eh
Sum of electronic and thermal Enthalpies -1756.266800 Eh
Sum of electronic and thermal Free Energies -1756.331378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4348 -0.3649 0.0002 6.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3358 -137.0133 -137.7173 5.6997 0.0004 -0.0004

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