GENERAL INFO

Title: 000206776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2
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: -767.071235373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8116 0.0701 0.6780 3.8720

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6516 -110.1611 -105.5645 6.9281 -1.0422 -0.6859

JOB |

Energies

Energy Value Units
SCF Done: -767.071271935 Eh
Zero-point correction 0.307697 Eh
Thermal correction to Energy 0.324062 Eh
Thermal correction to Enthalpy 0.325006 Eh
Thermal correction to Gibbs Free Energy 0.263391 Eh
Sum of electronic and zero-point Energies -766.763575 Eh
Sum of electronic and thermal Energies -766.747210 Eh
Sum of electronic and thermal Enthalpies -766.746266 Eh
Sum of electronic and thermal Free Energies -766.807881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8158 -0.1724 0.6369 3.8724

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6285 -110.4233 -105.5652 6.6232 1.3574 0.2727

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