GENERAL INFO

Title: 000193279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 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: -930.478280045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2521 -2.3490 0.6942 2.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8027 -128.3660 -138.0360 -6.9835 7.2966 6.6499

JOB |

Energies

Energy Value Units
SCF Done: -930.478267180 Eh
Zero-point correction 0.471189 Eh
Thermal correction to Energy 0.497606 Eh
Thermal correction to Enthalpy 0.498550 Eh
Thermal correction to Gibbs Free Energy 0.409792 Eh
Sum of electronic and zero-point Energies -930.007078 Eh
Sum of electronic and thermal Energies -929.980661 Eh
Sum of electronic and thermal Enthalpies -929.979717 Eh
Sum of electronic and thermal Free Energies -930.068475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2328 -2.3266 -0.7729 2.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9926 -127.8694 -138.5375 6.3641 7.4484 -6.3594

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