GENERAL INFO

Title: 000293645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NO
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: -983.182328190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0230 -1.4280 -1.5795 2.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7897 -130.1632 -143.4373 0.2080 -0.2745 0.4015

JOB |

Energies

Energy Value Units
SCF Done: -983.182293746 Eh
Zero-point correction 0.432546 Eh
Thermal correction to Energy 0.454909 Eh
Thermal correction to Enthalpy 0.455853 Eh
Thermal correction to Gibbs Free Energy 0.378898 Eh
Sum of electronic and zero-point Energies -982.749748 Eh
Sum of electronic and thermal Energies -982.727385 Eh
Sum of electronic and thermal Enthalpies -982.726441 Eh
Sum of electronic and thermal Free Energies -982.803396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0659 1.5356 1.4748 2.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7599 -130.5484 -143.4171 -0.3602 0.2854 -0.6684

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