GENERAL INFO

Title: 000192612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 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: -1617.88760039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5038 -1.0064 2.0049 3.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6481 -167.0119 -189.9491 -19.9670 -0.5122 -0.4063

JOB |

Energies

Energy Value Units
SCF Done: -1617.88746872 Eh
Zero-point correction 0.396674 Eh
Thermal correction to Energy 0.426831 Eh
Thermal correction to Enthalpy 0.427775 Eh
Thermal correction to Gibbs Free Energy 0.331105 Eh
Sum of electronic and zero-point Energies -1617.490795 Eh
Sum of electronic and thermal Energies -1617.460638 Eh
Sum of electronic and thermal Enthalpies -1617.459694 Eh
Sum of electronic and thermal Free Energies -1617.556364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6285 -0.5403 2.0260 3.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3566 -169.2583 -189.2465 -18.8568 0.5885 -3.3082

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