GENERAL INFO

Title: 000135548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 7 O 7
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: -1683.75785996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9217 -3.1888 -7.7818 10.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7509 -182.1655 -203.9532 -23.4062 -80.6065 8.6046

JOB |

Energies

Energy Value Units
SCF Done: -1683.75788993 Eh
Zero-point correction 0.435115 Eh
Thermal correction to Energy 0.467633 Eh
Thermal correction to Enthalpy 0.468577 Eh
Thermal correction to Gibbs Free Energy 0.365567 Eh
Sum of electronic and zero-point Energies -1683.322775 Eh
Sum of electronic and thermal Energies -1683.290257 Eh
Sum of electronic and thermal Enthalpies -1683.289313 Eh
Sum of electronic and thermal Free Energies -1683.392323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9144 5.7070 -6.1848 10.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1687 -181.3444 -204.4716 -50.3334 67.9178 1.5799

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