GENERAL INFO

Title: 000273407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22O6
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: -1187.02908432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9226 -0.8702 -1.5073 1.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4605 -138.1973 -130.4962 2.0112 -8.1984 -8.0801

JOB |

Energies

Energy Value Units
SCF Done: -1187.02898317 Eh
Zero-point correction 0.372541 Eh
Thermal correction to Energy 0.398726 Eh
Thermal correction to Enthalpy 0.399670 Eh
Thermal correction to Gibbs Free Energy 0.313403 Eh
Sum of electronic and zero-point Energies -1186.656442 Eh
Sum of electronic and thermal Energies -1186.630257 Eh
Sum of electronic and thermal Enthalpies -1186.629313 Eh
Sum of electronic and thermal Free Energies -1186.715580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9580 1.0118 1.3931 1.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8007 -139.7029 -129.0822 -1.0235 8.4925 -7.1251

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