GENERAL INFO

Title: 000201945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 3 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1165.81515746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9564 14.1195 -2.0986 16.3422

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8645 -110.4735 -133.0586 4.8292 2.6611 10.2902

JOB |

Energies

Energy Value Units
SCF Done: -1165.81524732 Eh
Zero-point correction 0.431101 Eh
Thermal correction to Energy 0.456556 Eh
Thermal correction to Enthalpy 0.457500 Eh
Thermal correction to Gibbs Free Energy 0.373844 Eh
Sum of electronic and zero-point Energies -1165.384146 Eh
Sum of electronic and thermal Energies -1165.358692 Eh
Sum of electronic and thermal Enthalpies -1165.357748 Eh
Sum of electronic and thermal Free Energies -1165.441403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9324 9.0718 -2.5869 16.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7986 -115.6705 -137.1784 13.5997 -3.7139 5.9250

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