GENERAL INFO

Title: 000289752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClN3O2
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: -1429.52163922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0804 1.0792 0.1877 14.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5785 -147.8186 -144.6802 4.3564 2.1297 -1.0729

JOB |

Energies

Energy Value Units
SCF Done: -1429.52163193 Eh
Zero-point correction 0.273194 Eh
Thermal correction to Energy 0.294808 Eh
Thermal correction to Enthalpy 0.295753 Eh
Thermal correction to Gibbs Free Energy 0.219224 Eh
Sum of electronic and zero-point Energies -1429.248438 Eh
Sum of electronic and thermal Energies -1429.226823 Eh
Sum of electronic and thermal Enthalpies -1429.225879 Eh
Sum of electronic and thermal Free Energies -1429.302408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0921 -0.9289 0.1095 14.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9154 -148.4033 -144.3518 -3.1295 0.5166 -0.4015

Report data Creative Commons License
This HTML file Creative Commons License