GENERAL INFO

Title: 000217643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2N2O2
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: -1795.67660361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3694 0.7414 -1.5927 4.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6794 -144.2644 -141.6176 -9.0090 1.0971 0.4357

JOB |

Energies

Energy Value Units
SCF Done: -1795.67659919 Eh
Zero-point correction 0.245519 Eh
Thermal correction to Energy 0.262945 Eh
Thermal correction to Enthalpy 0.263890 Eh
Thermal correction to Gibbs Free Energy 0.198976 Eh
Sum of electronic and zero-point Energies -1795.431080 Eh
Sum of electronic and thermal Energies -1795.413654 Eh
Sum of electronic and thermal Enthalpies -1795.412710 Eh
Sum of electronic and thermal Free Energies -1795.477623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3006 0.4527 1.8650 4.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4421 -143.7439 -142.4023 8.2465 1.1483 -1.0355

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