GENERAL INFO

Title: 000213638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O
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: -1130.63898430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9623 1.2713 0.5178 4.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2225 -154.6505 -156.6433 27.7938 -12.2407 -3.0291

JOB |

Energies

Energy Value Units
SCF Done: -1130.63897035 Eh
Zero-point correction 0.452613 Eh
Thermal correction to Energy 0.477283 Eh
Thermal correction to Enthalpy 0.478227 Eh
Thermal correction to Gibbs Free Energy 0.393726 Eh
Sum of electronic and zero-point Energies -1130.186358 Eh
Sum of electronic and thermal Energies -1130.161688 Eh
Sum of electronic and thermal Enthalpies -1130.160744 Eh
Sum of electronic and thermal Free Energies -1130.245245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9381 1.3314 -0.5493 4.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3485 -155.2786 -156.7250 -27.6587 -11.7043 2.8160

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