GENERAL INFO

Title: 000287058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185173
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: -1359.85061395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9957 0.8067 -3.1354 5.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4220 -145.9241 -177.7657 -0.1596 7.0242 -0.0205

JOB |

Energies

Energy Value Units
SCF Done: -1359.85056640 Eh
Zero-point correction 0.460646 Eh
Thermal correction to Energy 0.490151 Eh
Thermal correction to Enthalpy 0.491095 Eh
Thermal correction to Gibbs Free Energy 0.396800 Eh
Sum of electronic and zero-point Energies -1359.389921 Eh
Sum of electronic and thermal Energies -1359.360416 Eh
Sum of electronic and thermal Enthalpies -1359.359471 Eh
Sum of electronic and thermal Free Energies -1359.453766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1232 2.0152 2.3235 5.1440

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.8332 -149.4224 -175.5682 11.6855 5.0741 -0.2449

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