GENERAL INFO

Title: 000163437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 O 1
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: -1088.95406967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8828 -0.1549 -0.5421 5.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4729 -142.5092 -155.5125 -5.0700 -6.0448 3.0212

JOB |

Energies

Energy Value Units
SCF Done: -1088.95405107 Eh
Zero-point correction 0.374970 Eh
Thermal correction to Energy 0.398142 Eh
Thermal correction to Enthalpy 0.399086 Eh
Thermal correction to Gibbs Free Energy 0.321738 Eh
Sum of electronic and zero-point Energies -1088.579081 Eh
Sum of electronic and thermal Energies -1088.555909 Eh
Sum of electronic and thermal Enthalpies -1088.554965 Eh
Sum of electronic and thermal Free Energies -1088.632313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8888 0.0561 0.4940 5.9097

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4144 -142.7348 -155.8253 5.6703 -5.6697 -2.3347

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