GENERAL INFO

Title: 000013791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9832
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: -1119.85827919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1380 1.6554 1.0038 1.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5537 -145.0820 -161.0042 -1.9794 11.0538 -5.6090

JOB |

Energies

Energy Value Units
SCF Done: -1119.85826359 Eh
Zero-point correction 0.500138 Eh
Thermal correction to Energy 0.525937 Eh
Thermal correction to Enthalpy 0.526882 Eh
Thermal correction to Gibbs Free Energy 0.442257 Eh
Sum of electronic and zero-point Energies -1119.358126 Eh
Sum of electronic and thermal Energies -1119.332326 Eh
Sum of electronic and thermal Enthalpies -1119.331382 Eh
Sum of electronic and thermal Free Energies -1119.416006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1425 -1.5173 1.2023 1.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3331 -143.9525 -162.4182 -3.8585 -10.4893 3.3484

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