GENERAL INFO

Title: 000282688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12ClNO
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: -1205.84696804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0316 -1.5431 2.5316 2.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5382 -111.6476 -118.3693 -0.5109 -5.1947 0.2950

JOB |

Energies

Energy Value Units
SCF Done: -1205.84695252 Eh
Zero-point correction 0.233074 Eh
Thermal correction to Energy 0.249103 Eh
Thermal correction to Enthalpy 0.250047 Eh
Thermal correction to Gibbs Free Energy 0.188336 Eh
Sum of electronic and zero-point Energies -1205.613878 Eh
Sum of electronic and thermal Energies -1205.597850 Eh
Sum of electronic and thermal Enthalpies -1205.596905 Eh
Sum of electronic and thermal Free Energies -1205.658617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1304 -0.1477 -2.9583 2.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3021 -112.9184 -115.9596 4.7871 4.4160 -2.0730

Report data Creative Commons License
This HTML file Creative Commons License