GENERAL INFO

Title: 000102882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 O 2
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: -1114.79379067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6152 -2.4531 -0.6022 3.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4210 -153.4814 -155.1110 6.5519 -6.7822 -5.9912

JOB |

Energies

Energy Value Units
SCF Done: -1114.79374356 Eh
Zero-point correction 0.478990 Eh
Thermal correction to Energy 0.504136 Eh
Thermal correction to Enthalpy 0.505080 Eh
Thermal correction to Gibbs Free Energy 0.422676 Eh
Sum of electronic and zero-point Energies -1114.314754 Eh
Sum of electronic and thermal Energies -1114.289608 Eh
Sum of electronic and thermal Enthalpies -1114.288664 Eh
Sum of electronic and thermal Free Energies -1114.371068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6128 -0.4538 2.4872 3.6357

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7405 -150.1510 -157.9439 -8.5797 3.8981 -4.9488

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