GENERAL INFO

Title: 000241243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClNO
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: -1245.13954077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7548 -4.6124 -0.1077 5.9485

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5088 -100.1848 -124.6484 -9.1803 -4.1603 -6.7363

JOB |

Energies

Energy Value Units
SCF Done: -1245.13951107 Eh
Zero-point correction 0.263550 Eh
Thermal correction to Energy 0.280245 Eh
Thermal correction to Enthalpy 0.281189 Eh
Thermal correction to Gibbs Free Energy 0.219072 Eh
Sum of electronic and zero-point Energies -1244.875961 Eh
Sum of electronic and thermal Energies -1244.859266 Eh
Sum of electronic and thermal Enthalpies -1244.858322 Eh
Sum of electronic and thermal Free Energies -1244.920439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0144 3.1851 -0.2990 5.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0353 -99.4847 -122.8852 -2.4902 6.4514 -8.4548

Report data Creative Commons License
This HTML file Creative Commons License