GENERAL INFO

Title: 000011832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3
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: -859.174218079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6672 -0.4987 -0.8235 5.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9738 -127.9517 -112.1075 -3.6248 -3.1819 8.1040

JOB |

Energies

Energy Value Units
SCF Done: -859.174265191 Eh
Zero-point correction 0.304697 Eh
Thermal correction to Energy 0.322856 Eh
Thermal correction to Enthalpy 0.323800 Eh
Thermal correction to Gibbs Free Energy 0.257014 Eh
Sum of electronic and zero-point Energies -858.869568 Eh
Sum of electronic and thermal Energies -858.851409 Eh
Sum of electronic and thermal Enthalpies -858.850465 Eh
Sum of electronic and thermal Free Energies -858.917251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6475 1.0737 0.0084 5.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2149 -108.4480 -131.4307 5.1196 -0.0672 0.1367

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