GENERAL INFO

Title: 000003147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1148.46783076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1640 4.0038 -0.0171 4.0071

Quadrupole moment

XX YY ZZ XY XZ YZ
34.3912 -111.7812 -164.0283 -1.9745 0.0823 0.0372

JOB |

Energies

Energy Value Units
SCF Done: -1148.46783087 Eh
Zero-point correction 0.404899 Eh
Thermal correction to Energy 0.429397 Eh
Thermal correction to Enthalpy 0.430341 Eh
Thermal correction to Gibbs Free Energy 0.348007 Eh
Sum of electronic and zero-point Energies -1148.062931 Eh
Sum of electronic and thermal Energies -1148.038434 Eh
Sum of electronic and thermal Enthalpies -1148.037490 Eh
Sum of electronic and thermal Free Energies -1148.119824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -3.5251 0.0051 3.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
34.4100 -112.5613 -164.0228 -0.0020 -1.0563 -0.0024

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