GENERAL INFO

Title: 000065692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 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: -1099.93294564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6304 0.2705 0.5976 3.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9740 -153.2041 -153.0870 6.8687 -2.9905 -7.7666

JOB |

Energies

Energy Value Units
SCF Done: -1099.93294879 Eh
Zero-point correction 0.505549 Eh
Thermal correction to Energy 0.533487 Eh
Thermal correction to Enthalpy 0.534431 Eh
Thermal correction to Gibbs Free Energy 0.446217 Eh
Sum of electronic and zero-point Energies -1099.427400 Eh
Sum of electronic and thermal Energies -1099.399462 Eh
Sum of electronic and thermal Enthalpies -1099.398518 Eh
Sum of electronic and thermal Free Energies -1099.486731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6228 0.2179 0.6614 3.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5579 -152.4756 -153.5730 6.7743 -2.7357 -7.8354

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