GENERAL INFO

Title: 000146874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 O 10
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: -1712.38379086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7579 -3.9116 1.3663 4.2121

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.6747 -159.4911 -191.8221 5.1963 -2.5682 2.5155

JOB |

Energies

Energy Value Units
SCF Done: -1712.38365378 Eh
Zero-point correction 0.437584 Eh
Thermal correction to Energy 0.469993 Eh
Thermal correction to Enthalpy 0.470938 Eh
Thermal correction to Gibbs Free Energy 0.370089 Eh
Sum of electronic and zero-point Energies -1711.946070 Eh
Sum of electronic and thermal Energies -1711.913660 Eh
Sum of electronic and thermal Enthalpies -1711.912716 Eh
Sum of electronic and thermal Free Energies -1712.013564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1860 -3.7667 -1.4647 4.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0451 -160.7528 -191.6979 -8.8193 -2.6308 -1.9976

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