GENERAL INFO

Title: 000259363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16ClN
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: -1209.19693853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5349 -1.9029 0.2624 6.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7031 -117.6464 -131.2440 -4.2981 -0.3213 3.3924

JOB |

Energies

Energy Value Units
SCF Done: -1209.19694834 Eh
Zero-point correction 0.285233 Eh
Thermal correction to Energy 0.303131 Eh
Thermal correction to Enthalpy 0.304075 Eh
Thermal correction to Gibbs Free Energy 0.238110 Eh
Sum of electronic and zero-point Energies -1208.911715 Eh
Sum of electronic and thermal Energies -1208.893818 Eh
Sum of electronic and thermal Enthalpies -1208.892873 Eh
Sum of electronic and thermal Free Energies -1208.958839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4495 -2.1445 0.4483 6.8115

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5710 -116.0485 -131.6223 -6.3679 0.3717 2.3709

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