GENERAL INFO

Title: 000197145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117232
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: -967.309289958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4875 0.5310 2.1672 5.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8217 -135.4446 -140.5292 -1.0652 12.5477 -2.1466

JOB |

Energies

Energy Value Units
SCF Done: -967.309305783 Eh
Zero-point correction 0.460805 Eh
Thermal correction to Energy 0.483041 Eh
Thermal correction to Enthalpy 0.483985 Eh
Thermal correction to Gibbs Free Energy 0.412161 Eh
Sum of electronic and zero-point Energies -966.848501 Eh
Sum of electronic and thermal Energies -966.826265 Eh
Sum of electronic and thermal Enthalpies -966.825321 Eh
Sum of electronic and thermal Free Energies -966.897145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4930 0.5305 2.1558 5.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4376 -135.5464 -140.4810 -1.0430 12.5179 -2.1598

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