GENERAL INFO

Title: 000065373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38562
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: -1227.45664430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1742 3.8036 -1.2375 5.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1595 -151.0722 -159.9105 12.1614 -32.5625 -3.9966

JOB |

Energies

Energy Value Units
SCF Done: -1227.45661063 Eh
Zero-point correction 0.422774 Eh
Thermal correction to Energy 0.450812 Eh
Thermal correction to Enthalpy 0.451756 Eh
Thermal correction to Gibbs Free Energy 0.359729 Eh
Sum of electronic and zero-point Energies -1227.033836 Eh
Sum of electronic and thermal Energies -1227.005798 Eh
Sum of electronic and thermal Enthalpies -1227.004854 Eh
Sum of electronic and thermal Free Energies -1227.096882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0834 -4.0873 -0.2026 5.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9394 -150.3824 -159.9968 19.0632 28.5534 1.7168

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