GENERAL INFO

Title: 000131881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 2 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: -1595.65484087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1297 0.0970 -1.2036 7.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0889 -167.8222 -177.1140 -13.0937 -8.6963 4.4310

JOB |

Energies

Energy Value Units
SCF Done: -1595.65483402 Eh
Zero-point correction 0.364042 Eh
Thermal correction to Energy 0.393571 Eh
Thermal correction to Enthalpy 0.394515 Eh
Thermal correction to Gibbs Free Energy 0.299031 Eh
Sum of electronic and zero-point Energies -1595.290792 Eh
Sum of electronic and thermal Energies -1595.261263 Eh
Sum of electronic and thermal Enthalpies -1595.260319 Eh
Sum of electronic and thermal Free Energies -1595.355803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1782 0.0736 -0.8712 7.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7251 -168.7985 -176.4481 -11.1486 -11.4057 5.5844

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