GENERAL INFO

Title: 000295009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13ClN2O
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: -1299.24603940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4531 4.0186 0.1779 5.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5299 -112.8648 -137.3807 3.6005 0.1773 1.7078

JOB |

Energies

Energy Value Units
SCF Done: -1299.24602063 Eh
Zero-point correction 0.257563 Eh
Thermal correction to Energy 0.274232 Eh
Thermal correction to Enthalpy 0.275176 Eh
Thermal correction to Gibbs Free Energy 0.211656 Eh
Sum of electronic and zero-point Energies -1298.988458 Eh
Sum of electronic and thermal Energies -1298.971789 Eh
Sum of electronic and thermal Enthalpies -1298.970845 Eh
Sum of electronic and thermal Free Energies -1299.034365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4687 -4.0090 0.0070 5.3014

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9896 -112.7224 -137.4949 -1.4489 -0.0778 0.0703

Report data Creative Commons License
This HTML file Creative Commons License