GENERAL INFO

Title: 000024053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -712.938266080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8711 -0.6979 -0.2542 1.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9332 -102.6543 -105.5145 0.1056 4.5859 -2.9269

JOB |

Energies

Energy Value Units
SCF Done: -712.938290969 Eh
Zero-point correction 0.309984 Eh
Thermal correction to Energy 0.326849 Eh
Thermal correction to Enthalpy 0.327793 Eh
Thermal correction to Gibbs Free Energy 0.264307 Eh
Sum of electronic and zero-point Energies -712.628307 Eh
Sum of electronic and thermal Energies -712.611442 Eh
Sum of electronic and thermal Enthalpies -712.610498 Eh
Sum of electronic and thermal Free Energies -712.673984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6158 0.8657 0.4266 1.1448

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8510 -101.3180 -107.0654 1.8044 -2.7446 -3.3548

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