GENERAL INFO

Title: 000123099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91577
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: -926.935744687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8217 1.2973 -1.4212 4.2788

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3710 -126.0212 -132.8404 -5.0950 -19.1306 3.6903

JOB |

Energies

Energy Value Units
SCF Done: -926.935661799 Eh
Zero-point correction 0.413485 Eh
Thermal correction to Energy 0.433205 Eh
Thermal correction to Enthalpy 0.434149 Eh
Thermal correction to Gibbs Free Energy 0.366295 Eh
Sum of electronic and zero-point Energies -926.522176 Eh
Sum of electronic and thermal Energies -926.502457 Eh
Sum of electronic and thermal Enthalpies -926.501513 Eh
Sum of electronic and thermal Free Energies -926.569366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7722 1.1977 1.6250 4.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9029 -125.5943 -134.4675 6.4590 -19.1387 -3.0124

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