GENERAL INFO

Title: 000165894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 1 O 5
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: -1321.80360336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6005 1.5109 -0.9970 3.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8642 -166.8949 -170.4343 -5.6307 -3.2890 4.5621

JOB |

Energies

Energy Value Units
SCF Done: -1321.80369763 Eh
Zero-point correction 0.456022 Eh
Thermal correction to Energy 0.482963 Eh
Thermal correction to Enthalpy 0.483907 Eh
Thermal correction to Gibbs Free Energy 0.398381 Eh
Sum of electronic and zero-point Energies -1321.347676 Eh
Sum of electronic and thermal Energies -1321.320735 Eh
Sum of electronic and thermal Enthalpies -1321.319790 Eh
Sum of electronic and thermal Free Energies -1321.405317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5952 1.6501 -0.7637 3.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9448 -167.7158 -170.0694 -4.7640 -2.7801 4.6017

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