GENERAL INFO

Title: 000115259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 O 2
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: -969.748383456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4200 -1.6079 -0.6323 2.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0021 -135.6612 -142.2453 -11.2383 -3.7718 -3.9332

JOB |

Energies

Energy Value Units
SCF Done: -969.748440219 Eh
Zero-point correction 0.501319 Eh
Thermal correction to Energy 0.528207 Eh
Thermal correction to Enthalpy 0.529151 Eh
Thermal correction to Gibbs Free Energy 0.440633 Eh
Sum of electronic and zero-point Energies -969.247122 Eh
Sum of electronic and thermal Energies -969.220233 Eh
Sum of electronic and thermal Enthalpies -969.219289 Eh
Sum of electronic and thermal Free Energies -969.307807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4296 -1.6040 0.6195 2.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6917 -134.5230 -143.6518 10.6597 -3.9639 4.4020

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