GENERAL INFO

Title: 000276545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N3
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: -859.141478608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8878 -0.0168 -0.6967 5.9289

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2802 -126.4286 -113.7794 1.8937 -3.3069 8.1979

JOB |

Energies

Energy Value Units
SCF Done: -859.141440012 Eh
Zero-point correction 0.303185 Eh
Thermal correction to Energy 0.321875 Eh
Thermal correction to Enthalpy 0.322819 Eh
Thermal correction to Gibbs Free Energy 0.253942 Eh
Sum of electronic and zero-point Energies -858.838255 Eh
Sum of electronic and thermal Energies -858.819565 Eh
Sum of electronic and thermal Enthalpies -858.818621 Eh
Sum of electronic and thermal Free Energies -858.887498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9045 -0.5228 -0.1144 5.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4872 -109.7115 -130.6131 -1.9318 -0.9777 -0.0187

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