GENERAL INFO

Title: 000005769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2544
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: -1035.05551781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3412 -3.8245 2.7945 5.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0756 -139.4458 -151.8699 17.9516 -0.2511 2.5717

JOB |

Energies

Energy Value Units
SCF Done: -1035.05547905 Eh
Zero-point correction 0.400208 Eh
Thermal correction to Energy 0.421416 Eh
Thermal correction to Enthalpy 0.422360 Eh
Thermal correction to Gibbs Free Energy 0.348001 Eh
Sum of electronic and zero-point Energies -1034.655272 Eh
Sum of electronic and thermal Energies -1034.634063 Eh
Sum of electronic and thermal Enthalpies -1034.633119 Eh
Sum of electronic and thermal Free Energies -1034.707478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6182 3.8566 2.4879 5.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0521 -136.8507 -150.9533 19.3748 -1.9583 -4.5115

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