GENERAL INFO

Title: 000261324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO2
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: -981.033915460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6159 0.0948 -2.3962 3.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8798 -131.2695 -129.7078 -0.7237 -0.6005 3.7394

JOB |

Energies

Energy Value Units
SCF Done: -981.033815222 Eh
Zero-point correction 0.402631 Eh
Thermal correction to Energy 0.425049 Eh
Thermal correction to Enthalpy 0.425993 Eh
Thermal correction to Gibbs Free Energy 0.346339 Eh
Sum of electronic and zero-point Energies -980.631184 Eh
Sum of electronic and thermal Energies -980.608767 Eh
Sum of electronic and thermal Enthalpies -980.607822 Eh
Sum of electronic and thermal Free Energies -980.687476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9041 -1.7189 2.4530 3.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3820 -134.7311 -130.8622 8.5661 -2.3024 -2.7486

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