GENERAL INFO

Title: 000233451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H34O2
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: -969.796178967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5107 -0.9444 1.5810 1.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6823 -141.8235 -146.3087 -1.5906 8.5165 5.3284

JOB |

Energies

Energy Value Units
SCF Done: -969.796087572 Eh
Zero-point correction 0.508770 Eh
Thermal correction to Energy 0.531683 Eh
Thermal correction to Enthalpy 0.532627 Eh
Thermal correction to Gibbs Free Energy 0.457280 Eh
Sum of electronic and zero-point Energies -969.287318 Eh
Sum of electronic and thermal Energies -969.264405 Eh
Sum of electronic and thermal Enthalpies -969.263460 Eh
Sum of electronic and thermal Free Energies -969.338808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5512 1.1681 1.4089 1.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8798 -143.2606 -144.6296 -3.1428 -8.4072 -5.3735

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