GENERAL INFO

Title: 000176685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1112.40413308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8491 0.3166 -0.3896 1.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6074 -139.8172 -157.1360 -1.9547 -6.9039 11.8756

JOB |

Energies

Energy Value Units
SCF Done: -1112.40407555 Eh
Zero-point correction 0.430026 Eh
Thermal correction to Energy 0.455354 Eh
Thermal correction to Enthalpy 0.456298 Eh
Thermal correction to Gibbs Free Energy 0.371623 Eh
Sum of electronic and zero-point Energies -1111.974050 Eh
Sum of electronic and thermal Energies -1111.948722 Eh
Sum of electronic and thermal Enthalpies -1111.947778 Eh
Sum of electronic and thermal Free Energies -1112.032453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1971 -1.4444 -0.3917 1.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4887 -144.3060 -156.8572 6.2992 -2.6377 -13.7584

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