GENERAL INFO

Title: 000209101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -708.178695436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6911 -3.3634 -0.6982 5.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2993 -104.4546 -103.2531 -5.4832 -3.9824 -1.6113

JOB |

Energies

Energy Value Units
SCF Done: -708.178651676 Eh
Zero-point correction 0.306876 Eh
Thermal correction to Energy 0.321916 Eh
Thermal correction to Enthalpy 0.322860 Eh
Thermal correction to Gibbs Free Energy 0.263006 Eh
Sum of electronic and zero-point Energies -707.871776 Eh
Sum of electronic and thermal Energies -707.856736 Eh
Sum of electronic and thermal Enthalpies -707.855792 Eh
Sum of electronic and thermal Free Energies -707.915646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7043 -3.4205 0.0043 5.0420

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8703 -105.2316 -102.6211 6.9920 -2.9808 1.1966

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