GENERAL INFO

Title: 000253540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H31NO3
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: -1097.77022339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0211 1.0801 1.9987 2.2720

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0674 -147.6908 -155.1574 3.6301 11.0945 -3.2884

JOB |

Energies

Energy Value Units
SCF Done: -1097.77023335 Eh
Zero-point correction 0.481387 Eh
Thermal correction to Energy 0.505349 Eh
Thermal correction to Enthalpy 0.506293 Eh
Thermal correction to Gibbs Free Energy 0.428898 Eh
Sum of electronic and zero-point Energies -1097.288846 Eh
Sum of electronic and thermal Energies -1097.264884 Eh
Sum of electronic and thermal Enthalpies -1097.263940 Eh
Sum of electronic and thermal Free Energies -1097.341336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0062 1.0591 2.0099 2.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8706 -147.4832 -155.5725 3.4276 11.1194 -3.1131

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