GENERAL INFO

Title: 000213647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23N3O2
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: -1165.33739141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9745 1.6485 1.0963 2.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2583 -157.8628 -160.0127 -36.3941 -14.6618 -4.5366

JOB |

Energies

Energy Value Units
SCF Done: -1165.33749471 Eh
Zero-point correction 0.407290 Eh
Thermal correction to Energy 0.430454 Eh
Thermal correction to Enthalpy 0.431398 Eh
Thermal correction to Gibbs Free Energy 0.351443 Eh
Sum of electronic and zero-point Energies -1164.930204 Eh
Sum of electronic and thermal Energies -1164.907041 Eh
Sum of electronic and thermal Enthalpies -1164.906096 Eh
Sum of electronic and thermal Free Energies -1164.986051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9637 -1.8007 -0.8365 2.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2740 -157.4864 -159.3642 38.0938 9.5284 -5.6638

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