GENERAL INFO

Title: 000162910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -789.073963356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4470 1.5146 -0.5550 1.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9871 -106.9823 -121.5975 3.4998 -1.2683 1.2779

JOB |

Energies

Energy Value Units
SCF Done: -789.073936535 Eh
Zero-point correction 0.324914 Eh
Thermal correction to Energy 0.341253 Eh
Thermal correction to Enthalpy 0.342197 Eh
Thermal correction to Gibbs Free Energy 0.281057 Eh
Sum of electronic and zero-point Energies -788.749022 Eh
Sum of electronic and thermal Energies -788.732684 Eh
Sum of electronic and thermal Enthalpies -788.731740 Eh
Sum of electronic and thermal Free Energies -788.792879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9198 -1.2358 0.6553 1.6741

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1566 -109.0642 -121.7854 -1.8523 0.9787 0.7551

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