GENERAL INFO

Title: 000041956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27079
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: -1171.57095805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4590 0.0200 -1.4571 4.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2397 -157.4604 -162.1982 19.0411 -6.6960 -5.4353

JOB |

Energies

Energy Value Units
SCF Done: -1171.57084761 Eh
Zero-point correction 0.448411 Eh
Thermal correction to Energy 0.474713 Eh
Thermal correction to Enthalpy 0.475657 Eh
Thermal correction to Gibbs Free Energy 0.388131 Eh
Sum of electronic and zero-point Energies -1171.122436 Eh
Sum of electronic and thermal Energies -1171.096135 Eh
Sum of electronic and thermal Enthalpies -1171.095191 Eh
Sum of electronic and thermal Free Energies -1171.182717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4498 -0.4935 1.3987 4.6905

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2004 -154.1253 -164.5505 -20.0317 0.9830 -3.6259

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