GENERAL INFO

Title: 000059463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37695
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: -1035.12895480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7012 -4.9708 -4.6850 7.7690

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3288 -138.7360 -140.5470 0.7810 0.7966 -4.9959

JOB |

Energies

Energy Value Units
SCF Done: -1035.12889165 Eh
Zero-point correction 0.396335 Eh
Thermal correction to Energy 0.420334 Eh
Thermal correction to Enthalpy 0.421278 Eh
Thermal correction to Gibbs Free Energy 0.340366 Eh
Sum of electronic and zero-point Energies -1034.732557 Eh
Sum of electronic and thermal Energies -1034.708558 Eh
Sum of electronic and thermal Enthalpies -1034.707614 Eh
Sum of electronic and thermal Free Energies -1034.788526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9956 4.4104 4.9939 7.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0332 -138.6997 -142.1075 -2.0834 -1.9398 -5.5811

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