GENERAL INFO

Title: 000252637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25NO10
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: -1696.39904718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8636 3.4310 3.4476 5.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0302 -196.7229 -192.5965 5.2847 -0.4537 25.2414

JOB |

Energies

Energy Value Units
SCF Done: -1696.39896597 Eh
Zero-point correction 0.450299 Eh
Thermal correction to Energy 0.484233 Eh
Thermal correction to Enthalpy 0.485177 Eh
Thermal correction to Gibbs Free Energy 0.381879 Eh
Sum of electronic and zero-point Energies -1695.948667 Eh
Sum of electronic and thermal Energies -1695.914733 Eh
Sum of electronic and thermal Enthalpies -1695.913789 Eh
Sum of electronic and thermal Free Energies -1696.017087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1959 -5.0559 -2.2050 5.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6982 -184.2983 -206.3129 -0.1330 -7.7661 21.4968

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