GENERAL INFO

Title: 000209839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 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: -1338.59000765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9596 -5.6783 2.6093 6.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9249 -184.6770 -182.7584 5.3795 -8.7025 -2.8992

JOB |

Energies

Energy Value Units
SCF Done: -1338.59002596 Eh
Zero-point correction 0.435218 Eh
Thermal correction to Energy 0.463061 Eh
Thermal correction to Enthalpy 0.464005 Eh
Thermal correction to Gibbs Free Energy 0.372271 Eh
Sum of electronic and zero-point Energies -1338.154807 Eh
Sum of electronic and thermal Energies -1338.126965 Eh
Sum of electronic and thermal Enthalpies -1338.126021 Eh
Sum of electronic and thermal Free Energies -1338.217755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9208 5.7491 2.4637 6.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3031 -184.5425 -183.6943 5.7225 7.1693 2.6150

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