GENERAL INFO

Title: 000245016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO2
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: -1091.61573076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0331 0.2889 -1.5756 1.6022

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3926 -138.5901 -129.6342 1.6521 -0.3977 -4.0419

JOB |

Energies

Energy Value Units
SCF Done: -1091.61573173 Eh
Zero-point correction 0.355219 Eh
Thermal correction to Energy 0.376460 Eh
Thermal correction to Enthalpy 0.377404 Eh
Thermal correction to Gibbs Free Energy 0.304621 Eh
Sum of electronic and zero-point Energies -1091.260513 Eh
Sum of electronic and thermal Energies -1091.239272 Eh
Sum of electronic and thermal Enthalpies -1091.238328 Eh
Sum of electronic and thermal Free Energies -1091.311110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2945 -0.0235 1.5750 1.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0609 -158.5227 -128.1874 -0.0331 -0.1323 -0.3319

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