GENERAL INFO

Title: 000231946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139593
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: -1299.24304605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9907 2.9517 -1.3316 3.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9692 -129.4347 -133.2080 16.3834 -6.5043 -2.5204

JOB |

Energies

Energy Value Units
SCF Done: -1299.24309173 Eh
Zero-point correction 0.255968 Eh
Thermal correction to Energy 0.273102 Eh
Thermal correction to Enthalpy 0.274046 Eh
Thermal correction to Gibbs Free Energy 0.208931 Eh
Sum of electronic and zero-point Energies -1298.987123 Eh
Sum of electronic and thermal Energies -1298.969990 Eh
Sum of electronic and thermal Enthalpies -1298.969046 Eh
Sum of electronic and thermal Free Energies -1299.034161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9750 3.2422 0.0510 3.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4127 -129.4598 -134.5068 17.0264 0.2943 -0.5021

Report data Creative Commons License
This HTML file Creative Commons License