GENERAL INFO

Title: 000194240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1269.13785515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8967 5.6357 -0.1224 5.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4049 -167.1076 -161.0467 14.7293 21.0235 -1.1406

JOB |

Energies

Energy Value Units
SCF Done: -1269.13781370 Eh
Zero-point correction 0.499231 Eh
Thermal correction to Energy 0.526464 Eh
Thermal correction to Enthalpy 0.527408 Eh
Thermal correction to Gibbs Free Energy 0.444441 Eh
Sum of electronic and zero-point Energies -1268.638583 Eh
Sum of electronic and thermal Energies -1268.611350 Eh
Sum of electronic and thermal Enthalpies -1268.610406 Eh
Sum of electronic and thermal Free Energies -1268.693372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7652 5.6791 -0.0795 5.9477

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9199 -166.3763 -161.0517 13.8771 21.1496 -0.6485

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