GENERAL INFO

Title: 000256858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23N3O2
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: -1089.25325885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9319 -4.6224 0.7332 5.5227

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5081 -140.8821 -144.2024 -4.6000 4.5375 -1.1557

JOB |

Energies

Energy Value Units
SCF Done: -1089.25316878 Eh
Zero-point correction 0.394014 Eh
Thermal correction to Energy 0.415935 Eh
Thermal correction to Enthalpy 0.416879 Eh
Thermal correction to Gibbs Free Energy 0.340797 Eh
Sum of electronic and zero-point Energies -1088.859154 Eh
Sum of electronic and thermal Energies -1088.837234 Eh
Sum of electronic and thermal Enthalpies -1088.836290 Eh
Sum of electronic and thermal Free Energies -1088.912371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8567 -2.5679 -0.5671 5.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8399 -143.2385 -145.6423 -2.9755 0.7931 -0.6068

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