GENERAL INFO

Title: 000226360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O6
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: -1185.81751303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8957 1.7108 -2.5996 3.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4218 -149.7725 -148.9268 17.8459 2.3873 4.9127

JOB |

Energies

Energy Value Units
SCF Done: -1185.81747262 Eh
Zero-point correction 0.348190 Eh
Thermal correction to Energy 0.374061 Eh
Thermal correction to Enthalpy 0.375006 Eh
Thermal correction to Gibbs Free Energy 0.288119 Eh
Sum of electronic and zero-point Energies -1185.469282 Eh
Sum of electronic and thermal Energies -1185.443411 Eh
Sum of electronic and thermal Enthalpies -1185.442467 Eh
Sum of electronic and thermal Free Energies -1185.529354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9901 2.2067 2.1081 3.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8075 -152.1908 -147.1569 -17.3923 6.2461 -4.5131

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