GENERAL INFO

Title: 000070418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 1 N 3
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: -1358.99580596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4767 -0.6010 -3.4078 5.6582

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0540 -147.7930 -135.2162 -4.0779 -14.3461 9.3811

JOB |

Energies

Energy Value Units
SCF Done: -1358.99566296 Eh
Zero-point correction 0.346176 Eh
Thermal correction to Energy 0.367249 Eh
Thermal correction to Enthalpy 0.368193 Eh
Thermal correction to Gibbs Free Energy 0.293527 Eh
Sum of electronic and zero-point Energies -1358.649487 Eh
Sum of electronic and thermal Energies -1358.628414 Eh
Sum of electronic and thermal Enthalpies -1358.627470 Eh
Sum of electronic and thermal Free Energies -1358.702136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3644 0.6186 -3.5471 5.6580

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8062 -145.4192 -138.2610 -4.0934 13.1254 -11.1806

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