GENERAL INFO

Title: 000282640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12ClN3O2
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: -1352.28213434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3079 3.9402 1.6610 4.8591

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0671 -122.2194 -131.9074 0.5013 -7.9049 -0.4168

JOB |

Energies

Energy Value Units
SCF Done: -1352.28212366 Eh
Zero-point correction 0.241998 Eh
Thermal correction to Energy 0.259477 Eh
Thermal correction to Enthalpy 0.260421 Eh
Thermal correction to Gibbs Free Energy 0.195769 Eh
Sum of electronic and zero-point Energies -1352.040126 Eh
Sum of electronic and thermal Energies -1352.022647 Eh
Sum of electronic and thermal Enthalpies -1352.021703 Eh
Sum of electronic and thermal Free Energies -1352.086354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9797 3.9393 2.0427 4.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5038 -121.7007 -132.0129 -1.0702 -8.3218 -0.5656

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