GENERAL INFO

Title: 000029248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22599
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: -1036.28579594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9969 -1.8736 -2.4751 3.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6234 -134.7731 -141.3770 -4.8119 -1.1954 -0.6634

JOB |

Energies

Energy Value Units
SCF Done: -1036.28578935 Eh
Zero-point correction 0.418322 Eh
Thermal correction to Energy 0.443071 Eh
Thermal correction to Enthalpy 0.444015 Eh
Thermal correction to Gibbs Free Energy 0.359716 Eh
Sum of electronic and zero-point Energies -1035.867468 Eh
Sum of electronic and thermal Energies -1035.842718 Eh
Sum of electronic and thermal Enthalpies -1035.841774 Eh
Sum of electronic and thermal Free Energies -1035.926073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0515 -1.6209 2.6261 3.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4447 -135.3505 -141.4988 4.1371 -1.2249 0.2111

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