GENERAL INFO

Title: 000134935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 N 1 O 2
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: -1097.60104613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1590 3.3575 -1.6443 3.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5547 -150.9996 -158.8005 15.0059 4.7903 2.9478

JOB |

Energies

Energy Value Units
SCF Done: -1097.60104454 Eh
Zero-point correction 0.465487 Eh
Thermal correction to Energy 0.489810 Eh
Thermal correction to Enthalpy 0.490755 Eh
Thermal correction to Gibbs Free Energy 0.410864 Eh
Sum of electronic and zero-point Energies -1097.135557 Eh
Sum of electronic and thermal Energies -1097.111234 Eh
Sum of electronic and thermal Enthalpies -1097.110290 Eh
Sum of electronic and thermal Free Energies -1097.190181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1567 -3.1422 2.0274 3.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8239 -150.4527 -159.5556 -16.2133 -2.3768 1.9465

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