GENERAL INFO

Title: 000295099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16ClNO
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: -1208.28721228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3555 -0.0220 -4.7395 4.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9563 -116.0833 -119.3707 -3.7711 -10.6442 -1.1373

JOB |

Energies

Energy Value Units
SCF Done: -1208.28725382 Eh
Zero-point correction 0.276265 Eh
Thermal correction to Energy 0.294878 Eh
Thermal correction to Enthalpy 0.295822 Eh
Thermal correction to Gibbs Free Energy 0.227876 Eh
Sum of electronic and zero-point Energies -1208.010989 Eh
Sum of electronic and thermal Energies -1207.992376 Eh
Sum of electronic and thermal Enthalpies -1207.991432 Eh
Sum of electronic and thermal Free Energies -1208.059377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6341 3.6130 2.9284 4.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1328 -115.5210 -117.6910 -4.9647 -8.8336 -0.6747

Report data Creative Commons License
This HTML file Creative Commons License