GENERAL INFO

Title: 000122238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92064
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: -1229.86882546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5836 -5.1983 2.6924 6.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3623 -148.6486 -153.1987 -2.3238 17.8688 -14.3905

JOB |

Energies

Energy Value Units
SCF Done: -1229.86876920 Eh
Zero-point correction 0.466469 Eh
Thermal correction to Energy 0.495895 Eh
Thermal correction to Enthalpy 0.496839 Eh
Thermal correction to Gibbs Free Energy 0.398267 Eh
Sum of electronic and zero-point Energies -1229.402300 Eh
Sum of electronic and thermal Energies -1229.372875 Eh
Sum of electronic and thermal Enthalpies -1229.371930 Eh
Sum of electronic and thermal Free Energies -1229.470502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4135 -5.3946 -2.4531 6.3988

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4147 -146.7201 -155.0509 3.2000 17.9987 13.6946

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