GENERAL INFO

Title: 000133471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68336
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: -1229.85757173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8969 1.0530 0.0899 4.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2937 -165.7888 -151.6608 2.7003 -21.2373 -4.2681

JOB |

Energies

Energy Value Units
SCF Done: -1229.85751102 Eh
Zero-point correction 0.463629 Eh
Thermal correction to Energy 0.493911 Eh
Thermal correction to Enthalpy 0.494855 Eh
Thermal correction to Gibbs Free Energy 0.397132 Eh
Sum of electronic and zero-point Energies -1229.393882 Eh
Sum of electronic and thermal Energies -1229.363600 Eh
Sum of electronic and thermal Enthalpies -1229.362656 Eh
Sum of electronic and thermal Free Energies -1229.460379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7386 -1.5174 0.1584 4.0380

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8301 -166.5102 -152.9103 0.2407 21.7437 -0.4622

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