GENERAL INFO

Title: 000042090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 3 O 6
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: -1431.35555870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7058 -3.7480 -0.6243 3.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9779 -186.9716 -171.1893 -9.1529 -5.2927 16.0617

JOB |

Energies

Energy Value Units
SCF Done: -1431.35560674 Eh
Zero-point correction 0.478357 Eh
Thermal correction to Energy 0.509987 Eh
Thermal correction to Enthalpy 0.510931 Eh
Thermal correction to Gibbs Free Energy 0.412915 Eh
Sum of electronic and zero-point Energies -1430.877250 Eh
Sum of electronic and thermal Energies -1430.845620 Eh
Sum of electronic and thermal Enthalpies -1430.844676 Eh
Sum of electronic and thermal Free Energies -1430.942692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6299 -2.8744 -2.5044 3.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.3042 -196.6793 -160.5597 -5.8460 -9.6735 0.6780

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