GENERAL INFO

Title: 000210930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22ClN3O
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: -1397.27509622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9212 -1.2345 1.6107 2.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7305 -139.6843 -142.9610 23.6780 -1.0316 1.9368

JOB |

Energies

Energy Value Units
SCF Done: -1397.27512144 Eh
Zero-point correction 0.369586 Eh
Thermal correction to Energy 0.390543 Eh
Thermal correction to Enthalpy 0.391487 Eh
Thermal correction to Gibbs Free Energy 0.317131 Eh
Sum of electronic and zero-point Energies -1396.905536 Eh
Sum of electronic and thermal Energies -1396.884579 Eh
Sum of electronic and thermal Enthalpies -1396.883634 Eh
Sum of electronic and thermal Free Energies -1396.957991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5908 -1.3163 1.6982 2.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1486 -132.4637 -143.1528 15.8074 1.2159 0.2900

Report data Creative Commons License
This HTML file Creative Commons License