GENERAL INFO

Title: 000189158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 O 6
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: -1232.25094311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3112 -0.5551 -0.9593 1.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7968 -145.1794 -154.2694 19.4464 -11.7952 -3.9295

JOB |

Energies

Energy Value Units
SCF Done: -1232.25086908 Eh
Zero-point correction 0.510710 Eh
Thermal correction to Energy 0.541358 Eh
Thermal correction to Enthalpy 0.542302 Eh
Thermal correction to Gibbs Free Energy 0.442616 Eh
Sum of electronic and zero-point Energies -1231.740159 Eh
Sum of electronic and thermal Energies -1231.709511 Eh
Sum of electronic and thermal Enthalpies -1231.708567 Eh
Sum of electronic and thermal Free Energies -1231.808253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2158 -0.6348 -0.9352 1.1507

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0881 -150.7095 -153.3898 21.8582 -12.8592 -3.0601

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