GENERAL INFO

Title: 000200177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 3 O 2
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: -1127.28887716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8071 1.5099 -0.0841 1.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8742 -145.6033 -160.0331 3.4390 7.7635 -5.7660

JOB |

Energies

Energy Value Units
SCF Done: -1127.28888456 Eh
Zero-point correction 0.400996 Eh
Thermal correction to Energy 0.423666 Eh
Thermal correction to Enthalpy 0.424610 Eh
Thermal correction to Gibbs Free Energy 0.346675 Eh
Sum of electronic and zero-point Energies -1126.887889 Eh
Sum of electronic and thermal Energies -1126.865219 Eh
Sum of electronic and thermal Enthalpies -1126.864274 Eh
Sum of electronic and thermal Free Energies -1126.942210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6854 1.5623 -0.1643 1.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4750 -144.4118 -162.1909 -0.9299 5.9045 4.2414

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