GENERAL INFO

Title: 000298032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO7
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: -1432.83932804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9035 4.2606 2.5799 5.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3717 -165.7244 -174.9365 -0.9630 -11.9376 -1.4571

JOB |

Energies

Energy Value Units
SCF Done: -1432.83927537 Eh
Zero-point correction 0.435191 Eh
Thermal correction to Energy 0.464533 Eh
Thermal correction to Enthalpy 0.465477 Eh
Thermal correction to Gibbs Free Energy 0.370285 Eh
Sum of electronic and zero-point Energies -1432.404085 Eh
Sum of electronic and thermal Energies -1432.374743 Eh
Sum of electronic and thermal Enthalpies -1432.373798 Eh
Sum of electronic and thermal Free Energies -1432.468991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9586 4.8098 -1.2553 5.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3777 -167.8304 -175.6349 3.8559 -8.4188 3.8144

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