GENERAL INFO

Title: 000206890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19N3
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: -860.386541835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2484 -1.4377 -0.0296 6.4118

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5506 -110.8118 -127.3790 -0.3641 0.4703 -2.7554

JOB |

Energies

Energy Value Units
SCF Done: -860.386466329 Eh
Zero-point correction 0.330547 Eh
Thermal correction to Energy 0.347691 Eh
Thermal correction to Enthalpy 0.348635 Eh
Thermal correction to Gibbs Free Energy 0.283235 Eh
Sum of electronic and zero-point Energies -860.055919 Eh
Sum of electronic and thermal Energies -860.038775 Eh
Sum of electronic and thermal Enthalpies -860.037831 Eh
Sum of electronic and thermal Free Energies -860.103231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5055 -3.2856 -0.0619 6.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0650 -111.9634 -127.8333 2.9642 -0.3113 0.1423

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