GENERAL INFO

Title: 000187794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 Cl 1 N 1
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: -1209.25264528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3321 1.1863 -0.2100 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3900 -108.2829 -129.9179 -0.4163 -0.2148 1.4107

JOB |

Energies

Energy Value Units
SCF Done: -1209.25265466 Eh
Zero-point correction 0.288923 Eh
Thermal correction to Energy 0.305215 Eh
Thermal correction to Enthalpy 0.306159 Eh
Thermal correction to Gibbs Free Energy 0.244062 Eh
Sum of electronic and zero-point Energies -1208.963731 Eh
Sum of electronic and thermal Energies -1208.947440 Eh
Sum of electronic and thermal Enthalpies -1208.946496 Eh
Sum of electronic and thermal Free Energies -1209.008592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3279 -1.1921 0.2230 2.6249

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7393 -108.3156 -129.9412 0.7073 0.1422 1.2483

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