GENERAL INFO

Title: 000147203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 6
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: -1185.82040452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4823 -1.7605 -0.3871 3.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7069 -144.8635 -131.4896 3.3442 -1.5832 6.4795

JOB |

Energies

Energy Value Units
SCF Done: -1185.82041351 Eh
Zero-point correction 0.353120 Eh
Thermal correction to Energy 0.376433 Eh
Thermal correction to Enthalpy 0.377378 Eh
Thermal correction to Gibbs Free Energy 0.300416 Eh
Sum of electronic and zero-point Energies -1185.467294 Eh
Sum of electronic and thermal Energies -1185.443980 Eh
Sum of electronic and thermal Enthalpies -1185.443036 Eh
Sum of electronic and thermal Free Energies -1185.519997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4712 -1.8132 -0.1286 3.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9175 -143.2058 -133.2299 2.9698 -1.8028 7.8647

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