GENERAL INFO

Title: 000196854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 O 3
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: -1004.42931550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 3.1153 -4.1984 5.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1559 -146.1251 -141.6280 -0.8467 5.5612 10.5932

JOB |

Energies

Energy Value Units
SCF Done: -1004.42913457 Eh
Zero-point correction 0.458790 Eh
Thermal correction to Energy 0.481493 Eh
Thermal correction to Enthalpy 0.482437 Eh
Thermal correction to Gibbs Free Energy 0.408831 Eh
Sum of electronic and zero-point Energies -1003.970345 Eh
Sum of electronic and thermal Energies -1003.947642 Eh
Sum of electronic and thermal Enthalpies -1003.946697 Eh
Sum of electronic and thermal Free Energies -1004.020304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5595 -2.6435 4.4331 5.3919

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6869 -144.0752 -143.2338 0.8783 -6.3917 10.5167

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