GENERAL INFO

Title: 000259705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N3O
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: -1012.88401615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8948 7.0032 0.9256 9.2006

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9289 -148.8941 -144.3286 8.0210 4.7263 -0.7805

JOB |

Energies

Energy Value Units
SCF Done: -1012.88397914 Eh
Zero-point correction 0.366626 Eh
Thermal correction to Energy 0.387668 Eh
Thermal correction to Enthalpy 0.388612 Eh
Thermal correction to Gibbs Free Energy 0.314155 Eh
Sum of electronic and zero-point Energies -1012.517353 Eh
Sum of electronic and thermal Energies -1012.496312 Eh
Sum of electronic and thermal Enthalpies -1012.495367 Eh
Sum of electronic and thermal Free Energies -1012.569824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3960 6.4536 1.4466 9.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3723 -149.5352 -144.1970 3.4685 6.1442 -1.4313

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