GENERAL INFO

Title: 000217579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29NO
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: -1022.41947725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1444 -0.5395 -2.4427 2.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2533 -139.4173 -146.9517 2.9400 5.3888 0.3505

JOB |

Energies

Energy Value Units
SCF Done: -1022.41938086 Eh
Zero-point correction 0.463374 Eh
Thermal correction to Energy 0.486149 Eh
Thermal correction to Enthalpy 0.487093 Eh
Thermal correction to Gibbs Free Energy 0.407524 Eh
Sum of electronic and zero-point Energies -1021.956007 Eh
Sum of electronic and thermal Energies -1021.933232 Eh
Sum of electronic and thermal Enthalpies -1021.932288 Eh
Sum of electronic and thermal Free Energies -1022.011857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1402 0.4829 2.4552 2.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9312 -140.0193 -146.6814 -3.0094 -6.0916 0.0556

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