GENERAL INFO

Title: 000036278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1241.91220226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7663 2.2441 -2.2668 3.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0596 -161.6319 -152.1735 7.3811 3.7621 5.5146

JOB |

Energies

Energy Value Units
SCF Done: -1241.91221586 Eh
Zero-point correction 0.362258 Eh
Thermal correction to Energy 0.386499 Eh
Thermal correction to Enthalpy 0.387444 Eh
Thermal correction to Gibbs Free Energy 0.306421 Eh
Sum of electronic and zero-point Energies -1241.549958 Eh
Sum of electronic and thermal Energies -1241.525716 Eh
Sum of electronic and thermal Enthalpies -1241.524772 Eh
Sum of electronic and thermal Free Energies -1241.605795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7187 2.8699 1.4511 3.6463

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9477 -164.0768 -149.8885 -5.9632 5.8799 -1.6117

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