GENERAL INFO

Title: 000081275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1113.66671183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3119 -6.6131 0.3599 7.9029

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2525 -155.8573 -151.9893 4.8474 1.4734 -5.5393

JOB |

Energies

Energy Value Units
SCF Done: -1113.66663764 Eh
Zero-point correction 0.456509 Eh
Thermal correction to Energy 0.481701 Eh
Thermal correction to Enthalpy 0.482645 Eh
Thermal correction to Gibbs Free Energy 0.397244 Eh
Sum of electronic and zero-point Energies -1113.210128 Eh
Sum of electronic and thermal Energies -1113.184937 Eh
Sum of electronic and thermal Enthalpies -1113.183993 Eh
Sum of electronic and thermal Free Energies -1113.269393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7291 -4.6159 -2.8842 7.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6745 -155.8153 -148.7157 -6.5480 1.3048 2.5934

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