GENERAL INFO

Title: 000206803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3
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: -821.147277979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0343 -0.2908 0.7793 0.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2162 -108.8919 -112.8078 -4.7292 -2.5660 4.4025

JOB |

Energies

Energy Value Units
SCF Done: -821.147250955 Eh
Zero-point correction 0.302363 Eh
Thermal correction to Energy 0.318838 Eh
Thermal correction to Enthalpy 0.319782 Eh
Thermal correction to Gibbs Free Energy 0.257730 Eh
Sum of electronic and zero-point Energies -820.844888 Eh
Sum of electronic and thermal Energies -820.828413 Eh
Sum of electronic and thermal Enthalpies -820.827469 Eh
Sum of electronic and thermal Free Energies -820.889521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0285 -0.2184 0.8020 0.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0637 -108.2794 -113.5570 -5.3066 -2.1291 3.9343

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