GENERAL INFO

Title: 000270050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21N3O2
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: -1049.98872949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6994 -0.1995 1.1644 3.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9786 -132.1778 -148.8895 4.6248 4.1908 10.7486

JOB |

Energies

Energy Value Units
SCF Done: -1049.98874444 Eh
Zero-point correction 0.368128 Eh
Thermal correction to Energy 0.388592 Eh
Thermal correction to Enthalpy 0.389536 Eh
Thermal correction to Gibbs Free Energy 0.317254 Eh
Sum of electronic and zero-point Energies -1049.620616 Eh
Sum of electronic and thermal Energies -1049.600153 Eh
Sum of electronic and thermal Enthalpies -1049.599209 Eh
Sum of electronic and thermal Free Energies -1049.671490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6952 0.3795 1.1330 3.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7010 -133.7379 -147.0354 3.6903 -3.9857 -12.0524

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