GENERAL INFO

Title: 000180379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -926.904151460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2670 -0.4943 -0.2016 0.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6820 -129.7840 -130.6567 4.9831 6.6526 -3.9505

JOB |

Energies

Energy Value Units
SCF Done: -926.904144301 Eh
Zero-point correction 0.407639 Eh
Thermal correction to Energy 0.430629 Eh
Thermal correction to Enthalpy 0.431573 Eh
Thermal correction to Gibbs Free Energy 0.352063 Eh
Sum of electronic and zero-point Energies -926.496505 Eh
Sum of electronic and thermal Energies -926.473516 Eh
Sum of electronic and thermal Enthalpies -926.472571 Eh
Sum of electronic and thermal Free Energies -926.552081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2627 0.4923 0.2116 0.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5945 -129.6886 -130.9335 -4.9106 -6.6584 -4.0243

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