GENERAL INFO

Title: 000042089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1392.10402769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8055 -3.6997 -0.6847 3.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1234 -180.1473 -164.7204 -7.4131 -5.0721 16.1037

JOB |

Energies

Energy Value Units
SCF Done: -1392.10407685 Eh
Zero-point correction 0.450283 Eh
Thermal correction to Energy 0.479804 Eh
Thermal correction to Enthalpy 0.480749 Eh
Thermal correction to Gibbs Free Energy 0.387831 Eh
Sum of electronic and zero-point Energies -1391.653794 Eh
Sum of electronic and thermal Energies -1391.624273 Eh
Sum of electronic and thermal Enthalpies -1391.623328 Eh
Sum of electronic and thermal Free Energies -1391.716246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7350 -2.7958 -2.5392 3.8476

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3516 -189.9238 -154.0134 -4.4321 -8.5118 0.7528

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