GENERAL INFO

Title: 000290101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29NO3
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: -1058.48208107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0303 3.9994 1.6251 4.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8783 -137.6205 -144.5000 -5.4310 -0.9334 -4.6453

JOB |

Energies

Energy Value Units
SCF Done: -1058.48201661 Eh
Zero-point correction 0.451392 Eh
Thermal correction to Energy 0.476335 Eh
Thermal correction to Enthalpy 0.477279 Eh
Thermal correction to Gibbs Free Energy 0.396674 Eh
Sum of electronic and zero-point Energies -1058.030625 Eh
Sum of electronic and thermal Energies -1058.005682 Eh
Sum of electronic and thermal Enthalpies -1058.004737 Eh
Sum of electronic and thermal Free Energies -1058.085342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2989 -2.5239 1.5639 4.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4619 -138.4698 -144.2440 2.7772 -3.0890 3.2628

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