GENERAL INFO

Title: 000176644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 11
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: -1582.29054171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0874 7.5094 0.8126 8.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1539 -207.3955 -186.5950 4.7190 10.9596 -5.3910

JOB |

Energies

Energy Value Units
SCF Done: -1582.29043057 Eh
Zero-point correction 0.447738 Eh
Thermal correction to Energy 0.479363 Eh
Thermal correction to Enthalpy 0.480307 Eh
Thermal correction to Gibbs Free Energy 0.380651 Eh
Sum of electronic and zero-point Energies -1581.842693 Eh
Sum of electronic and thermal Energies -1581.811067 Eh
Sum of electronic and thermal Enthalpies -1581.810123 Eh
Sum of electronic and thermal Free Energies -1581.909780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5458 -8.1907 -2.0694 8.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7058 -198.4915 -186.1537 20.5550 -5.2765 -1.5209

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