GENERAL INFO

Title: 000283195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25NO10
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: -1582.09503631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5113 0.1148 4.9279 5.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1999 -185.4773 -183.3694 -3.9387 0.4553 -3.4895

JOB |

Energies

Energy Value Units
SCF Done: -1582.09510987 Eh
Zero-point correction 0.432816 Eh
Thermal correction to Energy 0.465545 Eh
Thermal correction to Enthalpy 0.466489 Eh
Thermal correction to Gibbs Free Energy 0.363159 Eh
Sum of electronic and zero-point Energies -1581.662293 Eh
Sum of electronic and thermal Energies -1581.629565 Eh
Sum of electronic and thermal Enthalpies -1581.628620 Eh
Sum of electronic and thermal Free Energies -1581.731950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2840 0.8275 4.9703 5.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1791 -186.8718 -183.8564 -0.8212 -0.5802 -2.7709

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