GENERAL INFO

Title: 000055233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37221
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: -1035.06297013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1830 -5.6384 -0.0636 5.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0870 -141.5928 -149.0040 29.0061 1.9653 -2.7938

JOB |

Energies

Energy Value Units
SCF Done: -1035.06298302 Eh
Zero-point correction 0.398907 Eh
Thermal correction to Energy 0.421231 Eh
Thermal correction to Enthalpy 0.422176 Eh
Thermal correction to Gibbs Free Energy 0.343483 Eh
Sum of electronic and zero-point Energies -1034.664076 Eh
Sum of electronic and thermal Energies -1034.641752 Eh
Sum of electronic and thermal Enthalpies -1034.640807 Eh
Sum of electronic and thermal Free Energies -1034.719500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2128 -5.5733 -0.8456 5.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3854 -140.9168 -149.6294 28.3393 5.9814 -1.6505

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