GENERAL INFO

Title: 000190931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1036.26761119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4977 3.0684 2.0759 4.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7737 -147.2284 -137.0044 -5.1826 4.7243 -6.4059

JOB |

Energies

Energy Value Units
SCF Done: -1036.26764569 Eh
Zero-point correction 0.419103 Eh
Thermal correction to Energy 0.442708 Eh
Thermal correction to Enthalpy 0.443652 Eh
Thermal correction to Gibbs Free Energy 0.365885 Eh
Sum of electronic and zero-point Energies -1035.848542 Eh
Sum of electronic and thermal Energies -1035.824938 Eh
Sum of electronic and thermal Enthalpies -1035.823994 Eh
Sum of electronic and thermal Free Energies -1035.901760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1736 -2.3271 2.1163 4.4683

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6692 -144.1096 -136.6915 -7.3316 -2.9046 7.3966

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