GENERAL INFO

Title: 000182759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -1231.05870838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0894 -1.0158 -0.2065 5.1939

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8939 -165.6330 -161.8528 6.2519 17.4991 -10.3640

JOB |

Energies

Energy Value Units
SCF Done: -1231.05869881 Eh
Zero-point correction 0.494787 Eh
Thermal correction to Energy 0.520131 Eh
Thermal correction to Enthalpy 0.521075 Eh
Thermal correction to Gibbs Free Energy 0.444610 Eh
Sum of electronic and zero-point Energies -1230.563912 Eh
Sum of electronic and thermal Energies -1230.538568 Eh
Sum of electronic and thermal Enthalpies -1230.537624 Eh
Sum of electronic and thermal Free Energies -1230.614089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0676 1.1094 0.2501 5.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.0299 -165.3927 -161.5615 -6.3858 -17.5865 -10.0027

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