GENERAL INFO

Title: 000005761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 1
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: -1015.24320794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3950 -3.1279 -2.1847 3.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3335 -141.8075 -148.0833 -3.3630 -9.2704 -0.9828

JOB |

Energies

Energy Value Units
SCF Done: -1015.24323829 Eh
Zero-point correction 0.412482 Eh
Thermal correction to Energy 0.434745 Eh
Thermal correction to Enthalpy 0.435689 Eh
Thermal correction to Gibbs Free Energy 0.360822 Eh
Sum of electronic and zero-point Energies -1014.830756 Eh
Sum of electronic and thermal Energies -1014.808493 Eh
Sum of electronic and thermal Enthalpies -1014.807549 Eh
Sum of electronic and thermal Free Energies -1014.882417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4037 3.2776 1.9511 3.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3113 -142.1843 -148.2173 3.5359 7.8576 -1.5543

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