GENERAL INFO

Title: 000087663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 3 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: -1092.53041967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2741 1.7423 0.2496 2.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6605 -142.5925 -154.6508 -7.5268 5.7533 0.7498

JOB |

Energies

Energy Value Units
SCF Done: -1092.53042029 Eh
Zero-point correction 0.443201 Eh
Thermal correction to Energy 0.468598 Eh
Thermal correction to Enthalpy 0.469542 Eh
Thermal correction to Gibbs Free Energy 0.384325 Eh
Sum of electronic and zero-point Energies -1092.087219 Eh
Sum of electronic and thermal Energies -1092.061822 Eh
Sum of electronic and thermal Enthalpies -1092.060878 Eh
Sum of electronic and thermal Free Energies -1092.146095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1758 -1.8719 0.1770 2.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8158 -141.9221 -154.8887 -7.2404 -6.1186 0.3460

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