GENERAL INFO

Title: 000181185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 34 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: -931.691903966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3760 1.9416 -1.4969 3.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0055 -138.4988 -140.9023 15.7506 2.3322 3.7633

JOB |

Energies

Energy Value Units
SCF Done: -931.691912699 Eh
Zero-point correction 0.503391 Eh
Thermal correction to Energy 0.525276 Eh
Thermal correction to Enthalpy 0.526220 Eh
Thermal correction to Gibbs Free Energy 0.455141 Eh
Sum of electronic and zero-point Energies -931.188522 Eh
Sum of electronic and thermal Energies -931.166637 Eh
Sum of electronic and thermal Enthalpies -931.165693 Eh
Sum of electronic and thermal Free Energies -931.236771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3626 1.9678 1.4840 3.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7883 -138.5964 -140.7012 -15.5663 2.6749 -3.7398

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