GENERAL INFO

Title: 000068569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43394
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: -967.378572633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2790 -2.7890 -1.0830 3.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8656 -137.9874 -141.6973 2.4806 -10.0473 -2.3647

JOB |

Energies

Energy Value Units
SCF Done: -967.378617708 Eh
Zero-point correction 0.463301 Eh
Thermal correction to Energy 0.485579 Eh
Thermal correction to Enthalpy 0.486523 Eh
Thermal correction to Gibbs Free Energy 0.412572 Eh
Sum of electronic and zero-point Energies -966.915317 Eh
Sum of electronic and thermal Energies -966.893039 Eh
Sum of electronic and thermal Enthalpies -966.892095 Eh
Sum of electronic and thermal Free Energies -966.966046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2720 2.8339 -0.9626 3.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2513 -138.3533 -141.8703 2.0312 9.5727 2.0295

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