GENERAL INFO

Title: 000292223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181286
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: -1049.90877813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5354 0.1991 0.9783 2.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0864 -153.6342 -132.7661 -4.2884 10.9425 1.3431

JOB |

Energies

Energy Value Units
SCF Done: -1049.90878149 Eh
Zero-point correction 0.368993 Eh
Thermal correction to Energy 0.388426 Eh
Thermal correction to Enthalpy 0.389370 Eh
Thermal correction to Gibbs Free Energy 0.321986 Eh
Sum of electronic and zero-point Energies -1049.539789 Eh
Sum of electronic and thermal Energies -1049.520355 Eh
Sum of electronic and thermal Enthalpies -1049.519411 Eh
Sum of electronic and thermal Free Energies -1049.586795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5417 0.0155 0.9830 2.7252

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7123 -154.1793 -132.5398 -3.2894 10.5542 1.6477

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