GENERAL INFO

Title: 000174610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1469.50298526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5136 4.8410 -3.2521 5.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9413 -190.5152 -190.0913 32.7439 -24.9995 -9.3562

JOB |

Energies

Energy Value Units
SCF Done: -1469.50300330 Eh
Zero-point correction 0.484862 Eh
Thermal correction to Energy 0.516901 Eh
Thermal correction to Enthalpy 0.517846 Eh
Thermal correction to Gibbs Free Energy 0.418117 Eh
Sum of electronic and zero-point Energies -1469.018141 Eh
Sum of electronic and thermal Energies -1468.986102 Eh
Sum of electronic and thermal Enthalpies -1468.985158 Eh
Sum of electronic and thermal Free Energies -1469.084887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3074 4.7796 -3.3668 5.8545

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1045 -193.4961 -190.5477 31.4006 -25.7587 -7.7479

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