GENERAL INFO

Title: 000292211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO4
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: -1132.47355822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5335 -4.3129 -0.7736 4.6424

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2424 -139.3342 -148.5806 -8.8704 3.7986 -1.0526

JOB |

Energies

Energy Value Units
SCF Done: -1132.47359331 Eh
Zero-point correction 0.439047 Eh
Thermal correction to Energy 0.461283 Eh
Thermal correction to Enthalpy 0.462227 Eh
Thermal correction to Gibbs Free Energy 0.389801 Eh
Sum of electronic and zero-point Energies -1132.034546 Eh
Sum of electronic and thermal Energies -1132.012311 Eh
Sum of electronic and thermal Enthalpies -1132.011367 Eh
Sum of electronic and thermal Free Energies -1132.083792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3810 4.3549 -0.8238 4.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8967 -137.8264 -148.7495 -8.9692 -3.4969 0.9445

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