GENERAL INFO

Title: 000289976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H28N2O3
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: -1264.84753338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4583 4.5284 -0.8968 4.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4200 -169.8919 -170.7761 -0.4529 -2.1973 7.2446

JOB |

Energies

Energy Value Units
SCF Done: -1264.84739703 Eh
Zero-point correction 0.467056 Eh
Thermal correction to Energy 0.494807 Eh
Thermal correction to Enthalpy 0.495751 Eh
Thermal correction to Gibbs Free Energy 0.402306 Eh
Sum of electronic and zero-point Energies -1264.380341 Eh
Sum of electronic and thermal Energies -1264.352590 Eh
Sum of electronic and thermal Enthalpies -1264.351646 Eh
Sum of electronic and thermal Free Energies -1264.445091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5563 4.5727 0.3158 4.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6639 -169.7101 -169.1770 0.6169 -1.9746 -7.2370

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