GENERAL INFO

Title: 000121351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 N 3 O 9
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: -1614.09322082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9207 -2.4843 -0.6033 3.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8563 -194.5122 -177.4903 1.5571 -2.0225 -25.7243

JOB |

Energies

Energy Value Units
SCF Done: -1614.09321711 Eh
Zero-point correction 0.394162 Eh
Thermal correction to Energy 0.427390 Eh
Thermal correction to Enthalpy 0.428334 Eh
Thermal correction to Gibbs Free Energy 0.323616 Eh
Sum of electronic and zero-point Energies -1613.699055 Eh
Sum of electronic and thermal Energies -1613.665827 Eh
Sum of electronic and thermal Enthalpies -1613.664883 Eh
Sum of electronic and thermal Free Energies -1613.769601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1294 -2.9168 0.6641 3.1976

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1738 -192.1951 -179.3063 3.1836 -9.4348 24.5871

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