GENERAL INFO

Title: 000197216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 N 2 O 8
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: -1488.44343285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5459 0.4129 -5.6474 5.6887

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7712 -172.9479 -185.1767 -8.6994 -15.3754 1.9698

JOB |

Energies

Energy Value Units
SCF Done: -1488.44353795 Eh
Zero-point correction 0.467376 Eh
Thermal correction to Energy 0.497718 Eh
Thermal correction to Enthalpy 0.498662 Eh
Thermal correction to Gibbs Free Energy 0.405550 Eh
Sum of electronic and zero-point Energies -1487.976162 Eh
Sum of electronic and thermal Energies -1487.945820 Eh
Sum of electronic and thermal Enthalpies -1487.944876 Eh
Sum of electronic and thermal Free Energies -1488.037988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5551 -0.1784 -5.6586 5.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6079 -175.9775 -185.0783 -10.6631 15.8202 1.1889

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