GENERAL INFO

Title: 000287109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185107
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: -1049.93986841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5666 0.1012 0.1198 0.5879

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2918 -139.9250 -143.7553 -9.5989 6.4373 -16.5664

JOB |

Energies

Energy Value Units
SCF Done: -1049.93988688 Eh
Zero-point correction 0.363070 Eh
Thermal correction to Energy 0.385467 Eh
Thermal correction to Enthalpy 0.386411 Eh
Thermal correction to Gibbs Free Energy 0.308331 Eh
Sum of electronic and zero-point Energies -1049.576817 Eh
Sum of electronic and thermal Energies -1049.554420 Eh
Sum of electronic and thermal Enthalpies -1049.553475 Eh
Sum of electronic and thermal Free Energies -1049.631556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5624 0.0697 0.1572 0.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9231 -134.0484 -150.1277 -10.7167 2.6650 -14.1969

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