GENERAL INFO

Title: 000213104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO8
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: -1433.07802089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1108 -0.6965 0.7068 2.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8039 -179.6987 -171.8156 -13.8723 -0.2889 -1.5005

JOB |

Energies

Energy Value Units
SCF Done: -1433.07793800 Eh
Zero-point correction 0.446768 Eh
Thermal correction to Energy 0.476490 Eh
Thermal correction to Enthalpy 0.477434 Eh
Thermal correction to Gibbs Free Energy 0.387496 Eh
Sum of electronic and zero-point Energies -1432.631170 Eh
Sum of electronic and thermal Energies -1432.601448 Eh
Sum of electronic and thermal Enthalpies -1432.600504 Eh
Sum of electronic and thermal Free Energies -1432.690442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1056 0.7515 -0.6640 2.3322

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4873 -179.6023 -172.0798 13.7335 1.3546 -1.9529

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