GENERAL INFO

Title: 000208912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2
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: -1304.93776097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6608 -2.4360 1.0754 3.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0183 -131.6022 -138.4283 9.3060 -6.4587 -5.2334

JOB |

Energies

Energy Value Units
SCF Done: -1304.93774708 Eh
Zero-point correction 0.351727 Eh
Thermal correction to Energy 0.372634 Eh
Thermal correction to Enthalpy 0.373578 Eh
Thermal correction to Gibbs Free Energy 0.300586 Eh
Sum of electronic and zero-point Energies -1304.586020 Eh
Sum of electronic and thermal Energies -1304.565113 Eh
Sum of electronic and thermal Enthalpies -1304.564169 Eh
Sum of electronic and thermal Free Energies -1304.637161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7090 2.4564 0.9453 3.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0194 -129.8981 -138.9356 8.9177 5.8159 5.1196

Report data Creative Commons License
This HTML file Creative Commons License