GENERAL INFO

Title: 000192283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 N 1 O 3
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: -1135.87710294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4762 1.0018 -0.2786 1.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0976 -159.1055 -156.5625 20.1958 15.3490 0.5047

JOB |

Energies

Energy Value Units
SCF Done: -1135.87710028 Eh
Zero-point correction 0.489731 Eh
Thermal correction to Energy 0.514832 Eh
Thermal correction to Enthalpy 0.515776 Eh
Thermal correction to Gibbs Free Energy 0.432544 Eh
Sum of electronic and zero-point Energies -1135.387370 Eh
Sum of electronic and thermal Energies -1135.362268 Eh
Sum of electronic and thermal Enthalpies -1135.361324 Eh
Sum of electronic and thermal Free Energies -1135.444556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5167 0.8302 -0.5183 1.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1286 -160.3540 -156.7309 23.8112 9.0950 1.2200

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