GENERAL INFO

Title: 000193592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 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: -1484.86152038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3640 -7.0634 -0.6919 8.8963

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9464 -171.4381 -174.0447 -16.4873 7.9028 -3.5935

JOB |

Energies

Energy Value Units
SCF Done: -1484.86152950 Eh
Zero-point correction 0.400163 Eh
Thermal correction to Energy 0.428650 Eh
Thermal correction to Enthalpy 0.429595 Eh
Thermal correction to Gibbs Free Energy 0.338534 Eh
Sum of electronic and zero-point Energies -1484.461367 Eh
Sum of electronic and thermal Energies -1484.432879 Eh
Sum of electronic and thermal Enthalpies -1484.431935 Eh
Sum of electronic and thermal Free Energies -1484.522995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1534 -3.4787 0.7589 8.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5039 -149.1967 -175.1067 9.4147 0.9854 7.5605

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