GENERAL INFO

Title: 000005211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1119.82889996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9936 -0.9946 -0.8590 1.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7899 -153.4177 -159.4999 -4.4691 -4.3057 2.9901

JOB |

Energies

Energy Value Units
SCF Done: -1119.82888954 Eh
Zero-point correction 0.501250 Eh
Thermal correction to Energy 0.525404 Eh
Thermal correction to Enthalpy 0.526348 Eh
Thermal correction to Gibbs Free Energy 0.450870 Eh
Sum of electronic and zero-point Energies -1119.327639 Eh
Sum of electronic and thermal Energies -1119.303486 Eh
Sum of electronic and thermal Enthalpies -1119.302542 Eh
Sum of electronic and thermal Free Energies -1119.378019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9878 0.9955 -0.8645 1.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9420 -153.4297 -159.5124 -4.5854 4.2484 -2.9785

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