GENERAL INFO

Title: 000043481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1171.52386018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4046 1.5391 0.0265 1.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3466 -152.7145 -163.2233 16.3106 -8.4783 -1.0832

JOB |

Energies

Energy Value Units
SCF Done: -1171.52385954 Eh
Zero-point correction 0.447983 Eh
Thermal correction to Energy 0.473706 Eh
Thermal correction to Enthalpy 0.474651 Eh
Thermal correction to Gibbs Free Energy 0.388366 Eh
Sum of electronic and zero-point Energies -1171.075877 Eh
Sum of electronic and thermal Energies -1171.050153 Eh
Sum of electronic and thermal Enthalpies -1171.049209 Eh
Sum of electronic and thermal Free Energies -1171.135494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3996 -1.5403 0.0339 1.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5849 -152.6196 -162.9786 16.3913 8.8836 1.2745

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