GENERAL INFO

Title: 000188476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117778
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: -926.901071887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2649 0.5254 -3.1200 3.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9272 -130.6315 -121.7380 1.5792 1.7427 -10.4843

JOB |

Energies

Energy Value Units
SCF Done: -926.901100162 Eh
Zero-point correction 0.407933 Eh
Thermal correction to Energy 0.430795 Eh
Thermal correction to Enthalpy 0.431739 Eh
Thermal correction to Gibbs Free Energy 0.354696 Eh
Sum of electronic and zero-point Energies -926.493167 Eh
Sum of electronic and thermal Energies -926.470305 Eh
Sum of electronic and thermal Enthalpies -926.469361 Eh
Sum of electronic and thermal Free Energies -926.546404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5081 -0.6198 -3.0725 3.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7587 -129.5747 -123.2629 0.9392 -2.8244 10.8881

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