GENERAL INFO

Title: 000091609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -967.376162889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6464 -0.0693 -0.6807 0.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8934 -123.4620 -140.8506 0.8578 0.4208 0.6583

JOB |

Energies

Energy Value Units
SCF Done: -967.376168553 Eh
Zero-point correction 0.458512 Eh
Thermal correction to Energy 0.482729 Eh
Thermal correction to Enthalpy 0.483673 Eh
Thermal correction to Gibbs Free Energy 0.405154 Eh
Sum of electronic and zero-point Energies -966.917656 Eh
Sum of electronic and thermal Energies -966.893440 Eh
Sum of electronic and thermal Enthalpies -966.892496 Eh
Sum of electronic and thermal Free Energies -966.971014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6524 0.0781 0.6738 0.9412

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8143 -123.3902 -140.9054 -0.3223 -0.3440 -0.0486

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