GENERAL INFO

Title: 000272869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H22N2O2
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: -1186.16280223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7838 0.2884 1.6976 4.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5795 -153.4605 -166.1903 0.2123 4.0896 0.8936

JOB |

Energies

Energy Value Units
SCF Done: -1186.16275268 Eh
Zero-point correction 0.398937 Eh
Thermal correction to Energy 0.423895 Eh
Thermal correction to Enthalpy 0.424839 Eh
Thermal correction to Gibbs Free Energy 0.338519 Eh
Sum of electronic and zero-point Energies -1185.763816 Eh
Sum of electronic and thermal Energies -1185.738858 Eh
Sum of electronic and thermal Enthalpies -1185.737913 Eh
Sum of electronic and thermal Free Energies -1185.824233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3895 -2.1434 -1.0959 4.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2054 -147.0647 -166.6752 -11.0654 2.9941 0.4899

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