GENERAL INFO

Title: 000160499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1195.19711109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8808 -1.9627 0.2273 3.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8926 -166.4375 -161.5938 14.0918 -6.7481 13.3785

JOB |

Energies

Energy Value Units
SCF Done: -1195.19707989 Eh
Zero-point correction 0.521167 Eh
Thermal correction to Energy 0.546564 Eh
Thermal correction to Enthalpy 0.547509 Eh
Thermal correction to Gibbs Free Energy 0.469265 Eh
Sum of electronic and zero-point Energies -1194.675913 Eh
Sum of electronic and thermal Energies -1194.650515 Eh
Sum of electronic and thermal Enthalpies -1194.649571 Eh
Sum of electronic and thermal Free Energies -1194.727815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9023 1.9236 0.2849 3.4935

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8868 -165.4505 -162.2751 13.5813 7.3543 -13.4964

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