GENERAL INFO

Title: 000183509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 32 O 3
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: -1157.88953708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1765 -0.0869 1.4978 1.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5886 -152.7520 -158.0242 -2.0682 -3.0230 -4.0413

JOB |

Energies

Energy Value Units
SCF Done: -1157.88945022 Eh
Zero-point correction 0.500652 Eh
Thermal correction to Energy 0.529559 Eh
Thermal correction to Enthalpy 0.530504 Eh
Thermal correction to Gibbs Free Energy 0.435326 Eh
Sum of electronic and zero-point Energies -1157.388798 Eh
Sum of electronic and thermal Energies -1157.359891 Eh
Sum of electronic and thermal Enthalpies -1157.358947 Eh
Sum of electronic and thermal Free Energies -1157.454124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2043 -0.8688 1.1961 1.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0882 -150.5148 -160.5358 -0.6744 -3.3493 0.3439

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