GENERAL INFO

Title: 000030920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 N 1 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: -1058.28287558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2208 -0.6689 3.9226 4.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0774 -132.5411 -154.7018 0.1146 8.1492 -1.0508

JOB |

Energies

Energy Value Units
SCF Done: -1058.28283055 Eh
Zero-point correction 0.435179 Eh
Thermal correction to Energy 0.459692 Eh
Thermal correction to Enthalpy 0.460636 Eh
Thermal correction to Gibbs Free Energy 0.379227 Eh
Sum of electronic and zero-point Energies -1057.847652 Eh
Sum of electronic and thermal Energies -1057.823138 Eh
Sum of electronic and thermal Enthalpies -1057.822194 Eh
Sum of electronic and thermal Free Energies -1057.903604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3200 -0.6844 3.8877 4.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8597 -132.5073 -154.7104 0.2841 9.1017 -1.0337

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