GENERAL INFO

Title: 000028758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1299.72103374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9949 -4.9158 -3.4258 6.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7335 -154.0111 -173.7581 -1.7993 -14.6934 -4.7902

JOB |

Energies

Energy Value Units
SCF Done: -1299.72104517 Eh
Zero-point correction 0.436333 Eh
Thermal correction to Energy 0.464958 Eh
Thermal correction to Enthalpy 0.465902 Eh
Thermal correction to Gibbs Free Energy 0.374293 Eh
Sum of electronic and zero-point Energies -1299.284712 Eh
Sum of electronic and thermal Energies -1299.256087 Eh
Sum of electronic and thermal Enthalpies -1299.255143 Eh
Sum of electronic and thermal Free Energies -1299.346753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1432 5.5643 2.1484 6.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4354 -172.3073 -155.2621 -13.5982 6.8237 5.8357

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