GENERAL INFO

Title: 000200120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 O 4
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: -1233.02596958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3425 -0.3795 1.3599 1.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.9596 -156.0855 -170.4477 16.6761 31.7355 -3.1358

JOB |

Energies

Energy Value Units
SCF Done: -1233.02588291 Eh
Zero-point correction 0.506940 Eh
Thermal correction to Energy 0.534823 Eh
Thermal correction to Enthalpy 0.535767 Eh
Thermal correction to Gibbs Free Energy 0.450192 Eh
Sum of electronic and zero-point Energies -1232.518943 Eh
Sum of electronic and thermal Energies -1232.491060 Eh
Sum of electronic and thermal Enthalpies -1232.490115 Eh
Sum of electronic and thermal Free Energies -1232.575691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3876 0.3753 -1.3156 1.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4973 -163.4375 -162.8464 -31.8194 16.4519 6.9313

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