GENERAL INFO

Title: 000006750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1227.51620001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5921 0.2838 1.2135 3.8021

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9721 -137.1925 -157.2117 2.6314 -3.8717 0.5527

JOB |

Energies

Energy Value Units
SCF Done: -1227.51612752 Eh
Zero-point correction 0.424574 Eh
Thermal correction to Energy 0.450899 Eh
Thermal correction to Enthalpy 0.451843 Eh
Thermal correction to Gibbs Free Energy 0.364520 Eh
Sum of electronic and zero-point Energies -1227.091553 Eh
Sum of electronic and thermal Energies -1227.065229 Eh
Sum of electronic and thermal Enthalpies -1227.064285 Eh
Sum of electronic and thermal Free Energies -1227.151608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5556 -0.5791 1.2184 3.8029

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5141 -138.2207 -156.7319 2.8964 3.1488 -3.1456

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