GENERAL INFO

Title: 000149312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84186
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: -1093.99765485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8993 -4.0999 0.6347 4.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3792 -130.5020 -159.3673 24.2637 -3.2566 4.4282

JOB |

Energies

Energy Value Units
SCF Done: -1093.99769942 Eh
Zero-point correction 0.400564 Eh
Thermal correction to Energy 0.423383 Eh
Thermal correction to Enthalpy 0.424327 Eh
Thermal correction to Gibbs Free Energy 0.348098 Eh
Sum of electronic and zero-point Energies -1093.597135 Eh
Sum of electronic and thermal Energies -1093.574317 Eh
Sum of electronic and thermal Enthalpies -1093.573373 Eh
Sum of electronic and thermal Free Energies -1093.649601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8398 -4.0159 1.1412 4.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5632 -131.1339 -159.8737 23.0855 -6.0237 0.4652

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