GENERAL INFO

Title: 000024279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17795
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: -931.711845517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6002 -2.8136 1.3186 3.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2556 -138.8462 -135.6583 -3.9082 -2.8755 0.3992

JOB |

Energies

Energy Value Units
SCF Done: -931.711783858 Eh
Zero-point correction 0.503432 Eh
Thermal correction to Energy 0.525325 Eh
Thermal correction to Enthalpy 0.526270 Eh
Thermal correction to Gibbs Free Energy 0.456060 Eh
Sum of electronic and zero-point Energies -931.208352 Eh
Sum of electronic and thermal Energies -931.186458 Eh
Sum of electronic and thermal Enthalpies -931.185514 Eh
Sum of electronic and thermal Free Energies -931.255724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5913 2.8441 -1.2632 3.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2214 -138.8791 -135.6229 3.8339 2.9602 0.3199

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