GENERAL INFO

Title: 000014713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 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: -1038.41204876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9600 -2.0252 2.7859 4.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3780 -147.2545 -149.0842 8.3506 3.7745 8.9037

JOB |

Energies

Energy Value Units
SCF Done: -1038.41200030 Eh
Zero-point correction 0.450081 Eh
Thermal correction to Energy 0.474346 Eh
Thermal correction to Enthalpy 0.475290 Eh
Thermal correction to Gibbs Free Energy 0.395281 Eh
Sum of electronic and zero-point Energies -1037.961919 Eh
Sum of electronic and thermal Energies -1037.937654 Eh
Sum of electronic and thermal Enthalpies -1037.936710 Eh
Sum of electronic and thermal Free Energies -1038.016719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8758 -2.0169 -2.8784 4.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1203 -145.6544 -150.0475 -8.4210 2.9855 -8.6939

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