GENERAL INFO

Title: 000196947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1044.93204615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6523 2.9933 3.2926 6.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.0068 -144.2293 -152.1563 16.8026 18.2079 -0.4245

JOB |

Energies

Energy Value Units
SCF Done: -1044.93202892 Eh
Zero-point correction 0.504816 Eh
Thermal correction to Energy 0.531831 Eh
Thermal correction to Enthalpy 0.532775 Eh
Thermal correction to Gibbs Free Energy 0.444058 Eh
Sum of electronic and zero-point Energies -1044.427213 Eh
Sum of electronic and thermal Energies -1044.400198 Eh
Sum of electronic and thermal Enthalpies -1044.399254 Eh
Sum of electronic and thermal Free Energies -1044.487971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6556 -3.1954 3.0916 6.4376

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1197 -144.2795 -152.0296 18.6234 -17.7627 0.8363

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