GENERAL INFO

Title: 000126350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65553
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: -1231.03881377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1790 0.8982 -3.9697 4.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2771 -145.9995 -168.9329 -1.6493 1.8918 0.0339

JOB |

Energies

Energy Value Units
SCF Done: -1231.03891201 Eh
Zero-point correction 0.489118 Eh
Thermal correction to Energy 0.518469 Eh
Thermal correction to Enthalpy 0.519414 Eh
Thermal correction to Gibbs Free Energy 0.428186 Eh
Sum of electronic and zero-point Energies -1230.549794 Eh
Sum of electronic and thermal Energies -1230.520443 Eh
Sum of electronic and thermal Enthalpies -1230.519498 Eh
Sum of electronic and thermal Free Energies -1230.610726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6176 0.1083 -4.0241 4.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4498 -148.0378 -168.3649 -3.8433 0.4528 -3.7229

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