GENERAL INFO

Title: 000217731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O2
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: -1036.31931818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1861 2.0891 1.9934 4.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8642 -147.5158 -142.9640 -13.5283 -11.1696 1.6892

JOB |

Energies

Energy Value Units
SCF Done: -1036.31928205 Eh
Zero-point correction 0.418692 Eh
Thermal correction to Energy 0.441743 Eh
Thermal correction to Enthalpy 0.442688 Eh
Thermal correction to Gibbs Free Energy 0.364376 Eh
Sum of electronic and zero-point Energies -1035.900590 Eh
Sum of electronic and thermal Energies -1035.877539 Eh
Sum of electronic and thermal Enthalpies -1035.876595 Eh
Sum of electronic and thermal Free Energies -1035.954906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3585 2.6021 0.6619 4.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7700 -144.2579 -147.9883 14.1993 4.5272 -1.9426

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