GENERAL INFO

Title: 000161617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1229.87367976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5585 -3.4995 -0.3896 3.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5975 -151.8898 -166.4093 -1.5099 12.0834 -2.2237

JOB |

Energies

Energy Value Units
SCF Done: -1229.87370906 Eh
Zero-point correction 0.475112 Eh
Thermal correction to Energy 0.498864 Eh
Thermal correction to Enthalpy 0.499808 Eh
Thermal correction to Gibbs Free Energy 0.426660 Eh
Sum of electronic and zero-point Energies -1229.398597 Eh
Sum of electronic and thermal Energies -1229.374845 Eh
Sum of electronic and thermal Enthalpies -1229.373901 Eh
Sum of electronic and thermal Free Energies -1229.447049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5405 3.5040 -0.3736 3.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1901 -151.8370 -166.8594 -1.3402 -11.4918 2.4061

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