GENERAL INFO

Title: 000127569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 O 8
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: -1456.28077866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6275 8.6927 -1.4910 9.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1832 -219.4843 -175.8783 -9.3785 -16.3185 -5.8345

JOB |

Energies

Energy Value Units
SCF Done: -1456.28088522 Eh
Zero-point correction 0.488644 Eh
Thermal correction to Energy 0.519992 Eh
Thermal correction to Enthalpy 0.520936 Eh
Thermal correction to Gibbs Free Energy 0.423321 Eh
Sum of electronic and zero-point Energies -1455.792241 Eh
Sum of electronic and thermal Energies -1455.760894 Eh
Sum of electronic and thermal Enthalpies -1455.759949 Eh
Sum of electronic and thermal Free Energies -1455.857564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7630 -8.7763 -0.1857 9.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6994 -218.9351 -178.8622 -7.8480 17.4622 12.4240

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