GENERAL INFO

Title: 000128417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1194.98604702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3301 1.4436 -0.7548 2.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9658 -168.2376 -159.5058 0.5996 11.3575 3.5144

JOB |

Energies

Energy Value Units
SCF Done: -1194.98582726 Eh
Zero-point correction 0.501150 Eh
Thermal correction to Energy 0.529262 Eh
Thermal correction to Enthalpy 0.530206 Eh
Thermal correction to Gibbs Free Energy 0.441437 Eh
Sum of electronic and zero-point Energies -1194.484677 Eh
Sum of electronic and thermal Energies -1194.456566 Eh
Sum of electronic and thermal Enthalpies -1194.455621 Eh
Sum of electronic and thermal Free Energies -1194.544390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3416 1.3388 -0.9135 2.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7188 -167.1844 -161.0589 2.2489 10.9171 4.4037

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