GENERAL INFO

Title: 000290303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H27NO5
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: -1359.84750842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9658 1.9117 0.6981 2.2527

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.1487 -153.9615 -173.1943 -6.4275 -4.5281 1.2383

JOB |

Energies

Energy Value Units
SCF Done: -1359.84751369 Eh
Zero-point correction 0.460036 Eh
Thermal correction to Energy 0.489894 Eh
Thermal correction to Enthalpy 0.490838 Eh
Thermal correction to Gibbs Free Energy 0.394905 Eh
Sum of electronic and zero-point Energies -1359.387477 Eh
Sum of electronic and thermal Energies -1359.357620 Eh
Sum of electronic and thermal Enthalpies -1359.356676 Eh
Sum of electronic and thermal Free Energies -1359.452609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2629 -1.6785 0.8150 2.2531

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4979 -153.0533 -173.7723 0.8128 5.3847 -2.4758

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