GENERAL INFO

Title: 000249256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19NO3
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: -1166.78234476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7168 -0.0482 -0.3167 5.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7743 -152.4573 -151.7663 -9.8284 13.9967 3.5139

JOB |

Energies

Energy Value Units
SCF Done: -1166.78235668 Eh
Zero-point correction 0.358016 Eh
Thermal correction to Energy 0.381148 Eh
Thermal correction to Enthalpy 0.382092 Eh
Thermal correction to Gibbs Free Energy 0.304438 Eh
Sum of electronic and zero-point Energies -1166.424341 Eh
Sum of electronic and thermal Energies -1166.401209 Eh
Sum of electronic and thermal Enthalpies -1166.400265 Eh
Sum of electronic and thermal Free Energies -1166.477919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7020 -0.0891 0.5150 5.7259

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1541 -153.5030 -152.0457 10.8213 -12.9994 4.0133

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