GENERAL INFO

Title: 000037814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1037.25545466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2527 -1.5051 0.4007 1.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7589 -138.9079 -154.5180 -4.0175 -7.0782 5.5311

JOB |

Energies

Energy Value Units
SCF Done: -1037.25538047 Eh
Zero-point correction 0.428449 Eh
Thermal correction to Energy 0.451884 Eh
Thermal correction to Enthalpy 0.452828 Eh
Thermal correction to Gibbs Free Energy 0.373532 Eh
Sum of electronic and zero-point Energies -1036.826931 Eh
Sum of electronic and thermal Energies -1036.803497 Eh
Sum of electronic and thermal Enthalpies -1036.802552 Eh
Sum of electronic and thermal Free Energies -1036.881849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8000 0.7689 0.4062 1.9991

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1911 -140.9620 -154.6003 0.3343 8.8324 -1.7505

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