GENERAL INFO

Title: 000206428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11ClN2O2
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: -1297.05055946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5160 0.7325 0.1115 1.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6133 -112.9849 -117.6118 3.9583 3.0217 3.0856

JOB |

Energies

Energy Value Units
SCF Done: -1297.05055278 Eh
Zero-point correction 0.226835 Eh
Thermal correction to Energy 0.243439 Eh
Thermal correction to Enthalpy 0.244383 Eh
Thermal correction to Gibbs Free Energy 0.179215 Eh
Sum of electronic and zero-point Energies -1296.823718 Eh
Sum of electronic and thermal Energies -1296.807114 Eh
Sum of electronic and thermal Enthalpies -1296.806170 Eh
Sum of electronic and thermal Free Energies -1296.871338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6174 0.4709 -0.0946 1.6872

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6295 -113.0724 -116.6360 -0.0769 1.9672 -3.9570

Report data Creative Commons License
This HTML file Creative Commons License