GENERAL INFO

Title: 000262650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21N3O2
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: -1125.95439432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4106 -1.7923 1.2968 3.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2358 -155.1361 -137.1424 6.1319 -0.7908 2.5997

JOB |

Energies

Energy Value Units
SCF Done: -1125.95443727 Eh
Zero-point correction 0.375612 Eh
Thermal correction to Energy 0.398412 Eh
Thermal correction to Enthalpy 0.399356 Eh
Thermal correction to Gibbs Free Energy 0.323141 Eh
Sum of electronic and zero-point Energies -1125.578825 Eh
Sum of electronic and thermal Energies -1125.556025 Eh
Sum of electronic and thermal Enthalpies -1125.555081 Eh
Sum of electronic and thermal Free Energies -1125.631297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3533 -2.2656 -0.1899 3.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9026 -152.2416 -140.7436 4.1911 3.3950 -7.5814

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