GENERAL INFO

Title: 000156191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94673
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: -1187.04441245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2765 -2.1403 -0.1271 2.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5246 -139.9059 -144.3437 8.1234 12.6641 -1.9975

JOB |

Energies

Energy Value Units
SCF Done: -1187.04430925 Eh
Zero-point correction 0.373301 Eh
Thermal correction to Energy 0.397426 Eh
Thermal correction to Enthalpy 0.398370 Eh
Thermal correction to Gibbs Free Energy 0.317881 Eh
Sum of electronic and zero-point Energies -1186.671008 Eh
Sum of electronic and thermal Energies -1186.646883 Eh
Sum of electronic and thermal Enthalpies -1186.645939 Eh
Sum of electronic and thermal Free Energies -1186.726428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8149 2.3589 0.0286 2.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7230 -144.3869 -144.1611 8.3570 -11.2190 4.6545

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