GENERAL INFO

Title: 000146598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 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: -1321.75046458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5169 -0.9770 0.9752 3.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6558 -165.4111 -155.3979 -5.8769 3.0055 -3.7466

JOB |

Energies

Energy Value Units
SCF Done: -1321.75049454 Eh
Zero-point correction 0.456190 Eh
Thermal correction to Energy 0.482863 Eh
Thermal correction to Enthalpy 0.483807 Eh
Thermal correction to Gibbs Free Energy 0.397924 Eh
Sum of electronic and zero-point Energies -1321.294304 Eh
Sum of electronic and thermal Energies -1321.267632 Eh
Sum of electronic and thermal Enthalpies -1321.266688 Eh
Sum of electronic and thermal Free Energies -1321.352571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4585 -1.2680 -0.8377 3.7777

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4520 -165.5531 -155.8433 5.4484 2.9884 4.2998

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