GENERAL INFO

Title: 000040223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1057.67657739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.3181 0.7996 3.2277 17.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.5743 -119.6977 -135.4772 3.0904 -7.7387 1.3780

JOB |

Energies

Energy Value Units
SCF Done: -1057.67653947 Eh
Zero-point correction 0.443811 Eh
Thermal correction to Energy 0.467266 Eh
Thermal correction to Enthalpy 0.468210 Eh
Thermal correction to Gibbs Free Energy 0.388934 Eh
Sum of electronic and zero-point Energies -1057.232728 Eh
Sum of electronic and thermal Energies -1057.209273 Eh
Sum of electronic and thermal Enthalpies -1057.208329 Eh
Sum of electronic and thermal Free Energies -1057.287605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7490 -2.0419 -2.9993 16.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5820 -120.6198 -134.9064 7.3573 4.5670 4.4608

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