GENERAL INFO

Title: 000133789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 4
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: -1081.94223559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6415 0.0288 0.6394 2.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8012 -143.2301 -142.0864 0.8440 -7.5319 7.3610

JOB |

Energies

Energy Value Units
SCF Done: -1081.94224474 Eh
Zero-point correction 0.500858 Eh
Thermal correction to Energy 0.530278 Eh
Thermal correction to Enthalpy 0.531222 Eh
Thermal correction to Gibbs Free Energy 0.436728 Eh
Sum of electronic and zero-point Energies -1081.441386 Eh
Sum of electronic and thermal Energies -1081.411967 Eh
Sum of electronic and thermal Enthalpies -1081.411023 Eh
Sum of electronic and thermal Free Energies -1081.505516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5641 -0.7093 -0.5547 2.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8401 -141.9772 -142.5605 -0.7024 9.2386 5.2830

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