GENERAL INFO

Title: 000127615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 22 N 2 O 3
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: -1337.45800880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9732 -0.5083 2.2329 2.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0642 -163.5857 -175.5362 -2.0443 -0.3216 23.0394

JOB |

Energies

Energy Value Units
SCF Done: -1337.45787742 Eh
Zero-point correction 0.416890 Eh
Thermal correction to Energy 0.442068 Eh
Thermal correction to Enthalpy 0.443012 Eh
Thermal correction to Gibbs Free Energy 0.358551 Eh
Sum of electronic and zero-point Energies -1337.040987 Eh
Sum of electronic and thermal Energies -1337.015810 Eh
Sum of electronic and thermal Enthalpies -1337.014865 Eh
Sum of electronic and thermal Free Energies -1337.099326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6347 0.7687 2.2796 2.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7236 -151.1359 -191.2286 9.9366 3.3708 9.3105

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