GENERAL INFO

Title: 000239114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N2O2
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: -1188.47752891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5085 -2.9664 0.9808 3.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5439 -151.4494 -157.6373 2.5891 2.5869 -0.6698

JOB |

Energies

Energy Value Units
SCF Done: -1188.47752700 Eh
Zero-point correction 0.441782 Eh
Thermal correction to Energy 0.468770 Eh
Thermal correction to Enthalpy 0.469714 Eh
Thermal correction to Gibbs Free Energy 0.380241 Eh
Sum of electronic and zero-point Energies -1188.035745 Eh
Sum of electronic and thermal Energies -1188.008757 Eh
Sum of electronic and thermal Enthalpies -1188.007813 Eh
Sum of electronic and thermal Free Energies -1188.097286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3589 -2.9715 1.0314 3.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4290 -152.0360 -157.6648 1.4994 2.8384 -0.6418

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