GENERAL INFO

Title: 000045177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 1
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: -999.223523533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8460 -1.6025 -2.3934 3.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2032 -133.7088 -141.7632 0.9224 0.0683 -0.2782

JOB |

Energies

Energy Value Units
SCF Done: -999.223512714 Eh
Zero-point correction 0.424876 Eh
Thermal correction to Energy 0.446885 Eh
Thermal correction to Enthalpy 0.447829 Eh
Thermal correction to Gibbs Free Energy 0.369976 Eh
Sum of electronic and zero-point Energies -998.798637 Eh
Sum of electronic and thermal Energies -998.776628 Eh
Sum of electronic and thermal Enthalpies -998.775684 Eh
Sum of electronic and thermal Free Energies -998.853537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7835 1.6760 -2.3905 3.4212

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6824 -133.2868 -142.0766 0.3552 0.2577 0.1580

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