GENERAL INFO

Title: 000189289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1338.49462014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4728 0.1875 1.2528 3.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3665 -182.3744 -169.2322 4.5773 10.9723 0.5171

JOB |

Energies

Energy Value Units
SCF Done: -1338.49451039 Eh
Zero-point correction 0.406724 Eh
Thermal correction to Energy 0.432435 Eh
Thermal correction to Enthalpy 0.433379 Eh
Thermal correction to Gibbs Free Energy 0.351045 Eh
Sum of electronic and zero-point Energies -1338.087786 Eh
Sum of electronic and thermal Energies -1338.062076 Eh
Sum of electronic and thermal Enthalpies -1338.061131 Eh
Sum of electronic and thermal Free Energies -1338.143466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5254 -0.3184 1.0668 3.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1416 -182.7784 -167.7968 2.0160 -11.7454 1.3663

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