GENERAL INFO

Title: 000134356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1157.12755098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1701 -0.3139 0.7609 3.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0844 -156.6831 -145.5918 -1.7372 -2.6827 4.3526

JOB |

Energies

Energy Value Units
SCF Done: -1157.12745463 Eh
Zero-point correction 0.508887 Eh
Thermal correction to Energy 0.537268 Eh
Thermal correction to Enthalpy 0.538213 Eh
Thermal correction to Gibbs Free Energy 0.447858 Eh
Sum of electronic and zero-point Energies -1156.618567 Eh
Sum of electronic and thermal Energies -1156.590186 Eh
Sum of electronic and thermal Enthalpies -1156.589242 Eh
Sum of electronic and thermal Free Energies -1156.679596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1413 0.7902 -0.4749 3.2738

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3681 -157.4596 -146.1438 2.3129 4.2799 3.4781

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