GENERAL INFO

Title: 000058784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38151
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: -1135.85989736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9776 0.4161 1.5085 4.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2339 -151.7616 -158.0878 3.5818 -0.2681 -1.6416

JOB |

Energies

Energy Value Units
SCF Done: -1135.85991370 Eh
Zero-point correction 0.489985 Eh
Thermal correction to Energy 0.513754 Eh
Thermal correction to Enthalpy 0.514699 Eh
Thermal correction to Gibbs Free Energy 0.435415 Eh
Sum of electronic and zero-point Energies -1135.369929 Eh
Sum of electronic and thermal Energies -1135.346159 Eh
Sum of electronic and thermal Enthalpies -1135.345215 Eh
Sum of electronic and thermal Free Energies -1135.424498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9885 0.0362 -1.5359 4.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7014 -151.0183 -158.0248 -3.6440 -0.1279 1.5528

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