GENERAL INFO

Title: 000172847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1260.91247512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0966 -0.3542 1.4500 1.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4771 -144.8684 -158.3015 1.0695 5.0466 -7.4615

JOB |

Energies

Energy Value Units
SCF Done: -1260.91245161 Eh
Zero-point correction 0.353724 Eh
Thermal correction to Energy 0.380058 Eh
Thermal correction to Enthalpy 0.381002 Eh
Thermal correction to Gibbs Free Energy 0.294416 Eh
Sum of electronic and zero-point Energies -1260.558728 Eh
Sum of electronic and thermal Energies -1260.532394 Eh
Sum of electronic and thermal Enthalpies -1260.531450 Eh
Sum of electronic and thermal Free Energies -1260.618036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0690 -0.3897 1.4426 1.4959

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3590 -154.2513 -149.0109 3.2733 -3.6675 9.6548

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