GENERAL INFO

Title: 000073051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45249
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: -1232.26762321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9880 3.7967 -1.3836 5.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5557 -153.8200 -156.9929 -5.9057 13.7213 -8.0672

JOB |

Energies

Energy Value Units
SCF Done: -1232.26762184 Eh
Zero-point correction 0.517171 Eh
Thermal correction to Energy 0.543447 Eh
Thermal correction to Enthalpy 0.544391 Eh
Thermal correction to Gibbs Free Energy 0.466496 Eh
Sum of electronic and zero-point Energies -1231.750451 Eh
Sum of electronic and thermal Energies -1231.724175 Eh
Sum of electronic and thermal Enthalpies -1231.723230 Eh
Sum of electronic and thermal Free Energies -1231.801126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9691 -3.8059 -1.3991 5.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5416 -153.9008 -156.9134 -5.8903 -13.6202 8.0386

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