GENERAL INFO

Title: 000293625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14ClN3O2
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: -1391.56030364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1430 3.0883 -0.8976 4.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6686 -153.8574 -135.1378 24.6737 -8.8513 8.9718

JOB |

Energies

Energy Value Units
SCF Done: -1391.56022796 Eh
Zero-point correction 0.271330 Eh
Thermal correction to Energy 0.290032 Eh
Thermal correction to Enthalpy 0.290976 Eh
Thermal correction to Gibbs Free Energy 0.223068 Eh
Sum of electronic and zero-point Energies -1391.288898 Eh
Sum of electronic and thermal Energies -1391.270196 Eh
Sum of electronic and thermal Enthalpies -1391.269252 Eh
Sum of electronic and thermal Free Energies -1391.337160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3857 0.9630 0.2496 4.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7313 -122.6457 -132.3347 -28.1515 -5.7524 -1.5549

Report data Creative Commons License
This HTML file Creative Commons License