GENERAL INFO

Title: 000217744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H29NO7
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: -1473.23988776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4207 3.5607 3.7129 5.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0653 -151.6276 -165.4239 -1.8254 6.9473 3.7491

JOB |

Energies

Energy Value Units
SCF Done: -1473.23974378 Eh
Zero-point correction 0.479734 Eh
Thermal correction to Energy 0.514059 Eh
Thermal correction to Enthalpy 0.515003 Eh
Thermal correction to Gibbs Free Energy 0.411276 Eh
Sum of electronic and zero-point Energies -1472.760010 Eh
Sum of electronic and thermal Energies -1472.725685 Eh
Sum of electronic and thermal Enthalpies -1472.724741 Eh
Sum of electronic and thermal Free Energies -1472.828467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3456 -1.3012 4.4104 5.6866

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8834 -181.4673 -162.1839 7.2611 5.3737 -3.0057

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