GENERAL INFO

Title: 000128245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1155.87311193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2085 0.2279 -1.4437 1.4764

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3922 -145.7547 -144.6522 -7.2013 0.2419 -0.1551

JOB |

Energies

Energy Value Units
SCF Done: -1155.87308269 Eh
Zero-point correction 0.481344 Eh
Thermal correction to Energy 0.510958 Eh
Thermal correction to Enthalpy 0.511902 Eh
Thermal correction to Gibbs Free Energy 0.417212 Eh
Sum of electronic and zero-point Energies -1155.391739 Eh
Sum of electronic and thermal Energies -1155.362124 Eh
Sum of electronic and thermal Enthalpies -1155.361180 Eh
Sum of electronic and thermal Free Energies -1155.455871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1870 0.2686 1.4395 1.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7986 -145.3961 -144.5899 7.5263 0.2147 0.0907

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