GENERAL INFO

Title: 000099618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 7
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: -1381.14303197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6044 -2.9757 -0.7648 4.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5779 -164.5926 -182.0084 -8.3483 -17.3507 -2.8946

JOB |

Energies

Energy Value Units
SCF Done: -1381.14301357 Eh
Zero-point correction 0.488783 Eh
Thermal correction to Energy 0.515857 Eh
Thermal correction to Enthalpy 0.516801 Eh
Thermal correction to Gibbs Free Energy 0.433888 Eh
Sum of electronic and zero-point Energies -1380.654231 Eh
Sum of electronic and thermal Energies -1380.627157 Eh
Sum of electronic and thermal Enthalpies -1380.626212 Eh
Sum of electronic and thermal Free Energies -1380.709126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8514 -2.6830 0.6255 4.7353

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9734 -163.3268 -181.1948 7.3179 -17.3883 1.6828

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