GENERAL INFO

Title: 000039274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 O 2
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: -1035.09443424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8691 1.5583 -2.9196 4.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6761 -133.3376 -142.7253 1.5192 -4.2154 3.3790

JOB |

Energies

Energy Value Units
SCF Done: -1035.09438350 Eh
Zero-point correction 0.396049 Eh
Thermal correction to Energy 0.418891 Eh
Thermal correction to Enthalpy 0.419835 Eh
Thermal correction to Gibbs Free Energy 0.341870 Eh
Sum of electronic and zero-point Energies -1034.698335 Eh
Sum of electronic and thermal Energies -1034.675493 Eh
Sum of electronic and thermal Enthalpies -1034.674549 Eh
Sum of electronic and thermal Free Energies -1034.752514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7623 -2.0329 2.7249 4.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5596 -133.6168 -142.3756 -1.4721 3.8482 3.6047

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