GENERAL INFO

Title: 000288915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H25NO
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: -1058.05369272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6666 -0.7588 -2.4283 3.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4646 -142.7311 -150.9081 -1.0635 3.6886 1.9027

JOB |

Energies

Energy Value Units
SCF Done: -1058.05368155 Eh
Zero-point correction 0.419265 Eh
Thermal correction to Energy 0.443214 Eh
Thermal correction to Enthalpy 0.444159 Eh
Thermal correction to Gibbs Free Energy 0.360506 Eh
Sum of electronic and zero-point Energies -1057.634417 Eh
Sum of electronic and thermal Energies -1057.610467 Eh
Sum of electronic and thermal Enthalpies -1057.609523 Eh
Sum of electronic and thermal Free Energies -1057.693175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4853 -1.0506 -2.4370 3.0412

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7448 -142.2320 -151.0990 -1.8463 3.7253 1.1575

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