GENERAL INFO

Title: 000040941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 19 N 1 O 4
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: -1280.01238858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9926 -0.9066 0.6197 4.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3664 -158.0927 -160.6844 4.9011 4.7036 -9.9365

JOB |

Energies

Energy Value Units
SCF Done: -1280.01239749 Eh
Zero-point correction 0.368925 Eh
Thermal correction to Energy 0.393980 Eh
Thermal correction to Enthalpy 0.394924 Eh
Thermal correction to Gibbs Free Energy 0.310068 Eh
Sum of electronic and zero-point Energies -1279.643473 Eh
Sum of electronic and thermal Energies -1279.618418 Eh
Sum of electronic and thermal Enthalpies -1279.617474 Eh
Sum of electronic and thermal Free Energies -1279.702330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9713 -1.0167 0.5884 4.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9045 -159.2783 -158.8210 4.9129 4.3033 -9.6874

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