GENERAL INFO

Title: 000182210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1151.12553889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6327 -3.5183 -2.6962 4.4775

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7748 -157.4093 -129.1018 13.1038 4.4530 1.3818

JOB |

Energies

Energy Value Units
SCF Done: -1151.12550387 Eh
Zero-point correction 0.398923 Eh
Thermal correction to Energy 0.423768 Eh
Thermal correction to Enthalpy 0.424712 Eh
Thermal correction to Gibbs Free Energy 0.340314 Eh
Sum of electronic and zero-point Energies -1150.726581 Eh
Sum of electronic and thermal Energies -1150.701736 Eh
Sum of electronic and thermal Enthalpies -1150.700792 Eh
Sum of electronic and thermal Free Energies -1150.785190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4920 -3.4202 2.8479 4.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1269 -157.6914 -129.5240 -13.0323 6.5631 0.2656

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