GENERAL INFO

Title: 000215876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O
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: -1075.30818237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0873 -1.9310 -2.2160 2.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7855 -158.0397 -151.3617 -11.0373 -13.3497 -2.9873

JOB |

Energies

Energy Value Units
SCF Done: -1075.30807404 Eh
Zero-point correction 0.438928 Eh
Thermal correction to Energy 0.460429 Eh
Thermal correction to Enthalpy 0.461373 Eh
Thermal correction to Gibbs Free Energy 0.387300 Eh
Sum of electronic and zero-point Energies -1074.869146 Eh
Sum of electronic and thermal Energies -1074.847645 Eh
Sum of electronic and thermal Enthalpies -1074.846701 Eh
Sum of electronic and thermal Free Energies -1074.920774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0711 2.2580 1.8821 2.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5898 -158.5700 -151.0107 12.9734 11.6942 -1.9211

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