GENERAL INFO

Title: 000276136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H29NO4
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: -1285.88673168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7262 0.0318 -3.6603 6.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3972 -155.5877 -183.3039 -2.0541 -9.5090 -1.8075

JOB |

Energies

Energy Value Units
SCF Done: -1285.88671546 Eh
Zero-point correction 0.479564 Eh
Thermal correction to Energy 0.507720 Eh
Thermal correction to Enthalpy 0.508664 Eh
Thermal correction to Gibbs Free Energy 0.418082 Eh
Sum of electronic and zero-point Energies -1285.407152 Eh
Sum of electronic and thermal Energies -1285.378995 Eh
Sum of electronic and thermal Enthalpies -1285.378051 Eh
Sum of electronic and thermal Free Energies -1285.468633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4198 -3.3627 -2.3470 6.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2177 -152.5231 -178.0792 -3.8269 15.2979 -8.6725

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