GENERAL INFO

Title: 000040199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -767.084643089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2007 1.0744 -1.1529 2.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9885 -98.3901 -118.7048 2.8255 -0.1323 4.4507

JOB |

Energies

Energy Value Units
SCF Done: -767.084608841 Eh
Zero-point correction 0.307158 Eh
Thermal correction to Energy 0.323845 Eh
Thermal correction to Enthalpy 0.324790 Eh
Thermal correction to Gibbs Free Energy 0.262953 Eh
Sum of electronic and zero-point Energies -766.777451 Eh
Sum of electronic and thermal Energies -766.760763 Eh
Sum of electronic and thermal Enthalpies -766.759819 Eh
Sum of electronic and thermal Free Energies -766.821656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2394 -0.8445 1.2639 2.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2703 -97.2428 -119.4006 -2.3196 0.5290 1.9217

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