GENERAL INFO

Title: 000008225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5492
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: -1233.07132637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4349 2.0561 0.4308 2.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9585 -164.3652 -168.3959 0.6769 13.2904 -3.3490

JOB |

Energies

Energy Value Units
SCF Done: -1233.07129659 Eh
Zero-point correction 0.508688 Eh
Thermal correction to Energy 0.535834 Eh
Thermal correction to Enthalpy 0.536778 Eh
Thermal correction to Gibbs Free Energy 0.448789 Eh
Sum of electronic and zero-point Energies -1232.562609 Eh
Sum of electronic and thermal Energies -1232.535463 Eh
Sum of electronic and thermal Enthalpies -1232.534519 Eh
Sum of electronic and thermal Free Energies -1232.622508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4235 -1.6982 1.2401 2.1450

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4480 -162.3151 -170.0366 -4.9676 -12.3475 1.0723

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