GENERAL INFO

Title: 000270571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26O7
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: -1416.78085114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1303 1.4785 -3.6680 3.9569

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9422 -148.7359 -184.3834 -9.5573 18.7649 5.9329

JOB |

Energies

Energy Value Units
SCF Done: -1416.78078943 Eh
Zero-point correction 0.443948 Eh
Thermal correction to Energy 0.474070 Eh
Thermal correction to Enthalpy 0.475015 Eh
Thermal correction to Gibbs Free Energy 0.379776 Eh
Sum of electronic and zero-point Energies -1416.336841 Eh
Sum of electronic and thermal Energies -1416.306719 Eh
Sum of electronic and thermal Enthalpies -1416.305775 Eh
Sum of electronic and thermal Free Energies -1416.401013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3698 -1.7408 -3.5348 3.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8200 -147.9485 -189.5853 -9.1349 -13.1583 -8.7743

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