GENERAL INFO

Title: 000149314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 1 O 2
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: -1094.00807576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5792 4.6462 0.9329 4.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7774 -141.5728 -157.9775 27.5198 11.3296 2.9519

JOB |

Energies

Energy Value Units
SCF Done: -1094.00805456 Eh
Zero-point correction 0.400438 Eh
Thermal correction to Energy 0.423277 Eh
Thermal correction to Enthalpy 0.424222 Eh
Thermal correction to Gibbs Free Energy 0.346740 Eh
Sum of electronic and zero-point Energies -1093.607617 Eh
Sum of electronic and thermal Energies -1093.584777 Eh
Sum of electronic and thermal Enthalpies -1093.583833 Eh
Sum of electronic and thermal Free Energies -1093.661315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5422 -4.7183 -0.4855 4.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8974 -141.8218 -158.4859 -26.8878 -8.3591 1.1142

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