GENERAL INFO

Title: 000124544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 O 1
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: -932.644200079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8051 0.8166 0.8920 1.4529

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2989 -140.8422 -136.9867 -2.1472 1.8699 6.4512

JOB |

Energies

Energy Value Units
SCF Done: -932.644096167 Eh
Zero-point correction 0.498718 Eh
Thermal correction to Energy 0.525955 Eh
Thermal correction to Enthalpy 0.526900 Eh
Thermal correction to Gibbs Free Energy 0.438432 Eh
Sum of electronic and zero-point Energies -932.145379 Eh
Sum of electronic and thermal Energies -932.118141 Eh
Sum of electronic and thermal Enthalpies -932.117197 Eh
Sum of electronic and thermal Free Energies -932.205664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2103 0.0676 -0.7997 1.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0264 -137.3001 -137.8697 0.7774 -6.3896 2.9289

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