GENERAL INFO

Title: 000144017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 5
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: -1322.94606883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6271 0.1522 -0.4029 10.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.0416 -174.3992 -171.0699 -2.6726 7.5299 -0.8916

JOB |

Energies

Energy Value Units
SCF Done: -1322.94608541 Eh
Zero-point correction 0.475007 Eh
Thermal correction to Energy 0.504252 Eh
Thermal correction to Enthalpy 0.505196 Eh
Thermal correction to Gibbs Free Energy 0.409829 Eh
Sum of electronic and zero-point Energies -1322.471078 Eh
Sum of electronic and thermal Energies -1322.441833 Eh
Sum of electronic and thermal Enthalpies -1322.440889 Eh
Sum of electronic and thermal Free Energies -1322.536256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6272 -0.3275 -0.2803 10.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.5381 -170.7037 -174.6629 -7.1917 -2.0843 -0.1787

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