GENERAL INFO

Title: 000288364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32O2
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: -930.530014330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3012 1.1841 0.0978 1.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2690 -135.7147 -130.7370 -7.1289 1.2248 0.7734

JOB |

Energies

Energy Value Units
SCF Done: -930.530098566 Eh
Zero-point correction 0.478178 Eh
Thermal correction to Energy 0.500581 Eh
Thermal correction to Enthalpy 0.501525 Eh
Thermal correction to Gibbs Free Energy 0.429692 Eh
Sum of electronic and zero-point Energies -930.051920 Eh
Sum of electronic and thermal Energies -930.029518 Eh
Sum of electronic and thermal Enthalpies -930.028574 Eh
Sum of electronic and thermal Free Energies -930.100407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3138 1.1742 0.0013 1.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5137 -135.3983 -130.8952 6.9423 1.8366 -1.1789

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