GENERAL INFO

Title: 000213924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O
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: -999.216298934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1054 3.2289 1.0215 3.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9769 -144.4994 -138.6828 -1.0800 3.0497 -3.7738

JOB |

Energies

Energy Value Units
SCF Done: -999.216353419 Eh
Zero-point correction 0.423239 Eh
Thermal correction to Energy 0.445595 Eh
Thermal correction to Enthalpy 0.446540 Eh
Thermal correction to Gibbs Free Energy 0.368353 Eh
Sum of electronic and zero-point Energies -998.793114 Eh
Sum of electronic and thermal Energies -998.770758 Eh
Sum of electronic and thermal Enthalpies -998.769814 Eh
Sum of electronic and thermal Free Energies -998.848000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6318 3.2685 -0.6294 3.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4706 -144.6726 -138.6341 -1.4940 3.0165 2.7526

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