GENERAL INFO

Title: 000193037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 36 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: -1083.21399064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4368 0.5947 -0.6861 4.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3916 -163.5501 -147.9249 -0.8232 -10.2226 2.8350

JOB |

Energies

Energy Value Units
SCF Done: -1083.21394128 Eh
Zero-point correction 0.526296 Eh
Thermal correction to Energy 0.555580 Eh
Thermal correction to Enthalpy 0.556524 Eh
Thermal correction to Gibbs Free Energy 0.458340 Eh
Sum of electronic and zero-point Energies -1082.687645 Eh
Sum of electronic and thermal Energies -1082.658361 Eh
Sum of electronic and thermal Enthalpies -1082.657417 Eh
Sum of electronic and thermal Free Energies -1082.755601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4369 -0.5552 0.7178 4.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0895 -163.2554 -148.2774 1.1251 10.2385 3.6608

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