GENERAL INFO

Title: 000006466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1187.04703849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4931 -0.0498 1.0799 1.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2075 -138.3934 -157.3546 8.9819 -6.0202 10.8773

JOB |

Energies

Energy Value Units
SCF Done: -1187.04703693 Eh
Zero-point correction 0.376345 Eh
Thermal correction to Energy 0.398704 Eh
Thermal correction to Enthalpy 0.399648 Eh
Thermal correction to Gibbs Free Energy 0.326461 Eh
Sum of electronic and zero-point Energies -1186.670692 Eh
Sum of electronic and thermal Energies -1186.648333 Eh
Sum of electronic and thermal Enthalpies -1186.647388 Eh
Sum of electronic and thermal Free Energies -1186.720576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5072 0.0229 -1.0742 1.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6425 -138.4995 -157.7810 -8.9607 5.7848 10.8933

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