GENERAL INFO

Title: 000294822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31NO4
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: -1134.90320815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0262 -1.9716 0.0496 1.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6540 -138.8879 -156.5768 -0.8472 -19.4628 -0.7974

JOB |

Energies

Energy Value Units
SCF Done: -1134.90318631 Eh
Zero-point correction 0.474925 Eh
Thermal correction to Energy 0.503341 Eh
Thermal correction to Enthalpy 0.504286 Eh
Thermal correction to Gibbs Free Energy 0.413329 Eh
Sum of electronic and zero-point Energies -1134.428261 Eh
Sum of electronic and thermal Energies -1134.399845 Eh
Sum of electronic and thermal Enthalpies -1134.398901 Eh
Sum of electronic and thermal Free Energies -1134.489857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0222 -1.9724 -0.0112 1.9726

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6233 -138.7941 -160.6376 -0.2322 -17.2903 -0.3336

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