GENERAL INFO

Title: 000218493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129482
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: -821.158512841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2085 0.9125 -0.9355 1.7800

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6252 -111.3991 -115.6968 4.7703 -7.3692 3.8865

JOB |

Energies

Energy Value Units
SCF Done: -821.158517130 Eh
Zero-point correction 0.302407 Eh
Thermal correction to Energy 0.318681 Eh
Thermal correction to Enthalpy 0.319626 Eh
Thermal correction to Gibbs Free Energy 0.258131 Eh
Sum of electronic and zero-point Energies -820.856110 Eh
Sum of electronic and thermal Energies -820.839836 Eh
Sum of electronic and thermal Enthalpies -820.838892 Eh
Sum of electronic and thermal Free Energies -820.900386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1517 1.0058 -0.9112 1.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8519 -112.4110 -115.5627 5.8237 -7.3023 4.5533

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