GENERAL INFO

Title: 000125080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76980
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: -1227.47400551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7598 -4.7321 1.6663 5.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1363 -154.3541 -165.4129 -3.7436 4.3210 8.7560

JOB |

Energies

Energy Value Units
SCF Done: -1227.47397222 Eh
Zero-point correction 0.429400 Eh
Thermal correction to Energy 0.452035 Eh
Thermal correction to Enthalpy 0.452979 Eh
Thermal correction to Gibbs Free Energy 0.382157 Eh
Sum of electronic and zero-point Energies -1227.044572 Eh
Sum of electronic and thermal Energies -1227.021937 Eh
Sum of electronic and thermal Enthalpies -1227.020993 Eh
Sum of electronic and thermal Free Energies -1227.091815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7883 -4.7935 1.4452 5.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9881 -155.7736 -164.1869 -4.1695 4.7680 9.2157

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