GENERAL INFO

Title: 000108316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86075
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: -1015.21218399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0049 2.4890 -2.4962 5.3353

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4437 -138.9178 -137.8661 0.0557 0.6978 -0.3955

JOB |

Energies

Energy Value Units
SCF Done: -1015.21213521 Eh
Zero-point correction 0.405591 Eh
Thermal correction to Energy 0.428897 Eh
Thermal correction to Enthalpy 0.429842 Eh
Thermal correction to Gibbs Free Energy 0.352284 Eh
Sum of electronic and zero-point Energies -1014.806545 Eh
Sum of electronic and thermal Energies -1014.783238 Eh
Sum of electronic and thermal Enthalpies -1014.782294 Eh
Sum of electronic and thermal Free Energies -1014.859851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0268 2.1456 2.7636 5.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8336 -137.8886 -138.7866 -0.7658 0.1641 0.5823

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