GENERAL INFO

Title: 000166927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 30 O 5
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: -1116.71965598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1399 -0.9896 -3.0730 3.2314

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4630 -148.8895 -147.0900 16.2935 -6.1533 2.4204

JOB |

Energies

Energy Value Units
SCF Done: -1116.71954502 Eh
Zero-point correction 0.459723 Eh
Thermal correction to Energy 0.484612 Eh
Thermal correction to Enthalpy 0.485556 Eh
Thermal correction to Gibbs Free Energy 0.405084 Eh
Sum of electronic and zero-point Energies -1116.259822 Eh
Sum of electronic and thermal Energies -1116.234933 Eh
Sum of electronic and thermal Enthalpies -1116.233989 Eh
Sum of electronic and thermal Free Energies -1116.314461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4393 -1.1122 -3.0013 3.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3070 -154.0637 -146.8209 14.6600 -6.6374 3.4599

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