GENERAL INFO

Title: 000271412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23NO2
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: -1094.01066878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1238 -2.5277 3.0115 5.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1735 -155.4906 -133.5991 -5.1206 -10.4700 -1.8255

JOB |

Energies

Energy Value Units
SCF Done: -1094.01062318 Eh
Zero-point correction 0.399638 Eh
Thermal correction to Energy 0.422337 Eh
Thermal correction to Enthalpy 0.423282 Eh
Thermal correction to Gibbs Free Energy 0.344516 Eh
Sum of electronic and zero-point Energies -1093.610985 Eh
Sum of electronic and thermal Energies -1093.588286 Eh
Sum of electronic and thermal Enthalpies -1093.587342 Eh
Sum of electronic and thermal Free Energies -1093.666107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7765 0.7869 3.0063 5.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7837 -152.2709 -142.6946 -12.3674 9.9028 -6.5759

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