GENERAL INFO

Title: 000146611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1378.68311831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8974 -1.8869 0.7058 2.7674

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8440 -152.6433 -170.2879 -5.3486 -2.1057 -1.8160

JOB |

Energies

Energy Value Units
SCF Done: -1378.68305913 Eh
Zero-point correction 0.437702 Eh
Thermal correction to Energy 0.467436 Eh
Thermal correction to Enthalpy 0.468380 Eh
Thermal correction to Gibbs Free Energy 0.376319 Eh
Sum of electronic and zero-point Energies -1378.245358 Eh
Sum of electronic and thermal Energies -1378.215623 Eh
Sum of electronic and thermal Enthalpies -1378.214679 Eh
Sum of electronic and thermal Free Energies -1378.306740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7942 -2.0217 0.5924 2.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0955 -153.0155 -170.3931 -4.9376 -2.3027 -1.1807

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