GENERAL INFO

Title: 000130767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75546
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: -1279.99402110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6142 -0.6134 -0.2071 1.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4513 -142.7470 -184.1403 -14.0702 -8.5335 6.4921

JOB |

Energies

Energy Value Units
SCF Done: -1279.99403650 Eh
Zero-point correction 0.370368 Eh
Thermal correction to Energy 0.394184 Eh
Thermal correction to Enthalpy 0.395129 Eh
Thermal correction to Gibbs Free Energy 0.313088 Eh
Sum of electronic and zero-point Energies -1279.623668 Eh
Sum of electronic and thermal Energies -1279.599852 Eh
Sum of electronic and thermal Enthalpies -1279.598908 Eh
Sum of electronic and thermal Free Energies -1279.680948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6385 0.5358 0.2311 1.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8750 -145.0192 -183.1134 13.0860 9.2626 9.1794

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