GENERAL INFO

Title: 000057774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 O 3
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: -1000.89950597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4770 1.3040 -0.6891 2.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1851 -133.2990 -134.7055 -9.7213 -2.5735 2.5313

JOB |

Energies

Energy Value Units
SCF Done: -1000.89947469 Eh
Zero-point correction 0.389537 Eh
Thermal correction to Energy 0.413242 Eh
Thermal correction to Enthalpy 0.414186 Eh
Thermal correction to Gibbs Free Energy 0.331875 Eh
Sum of electronic and zero-point Energies -1000.509937 Eh
Sum of electronic and thermal Energies -1000.486233 Eh
Sum of electronic and thermal Enthalpies -1000.485288 Eh
Sum of electronic and thermal Free Energies -1000.567600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5148 -1.2335 -0.6850 2.8836

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9656 -132.8382 -134.1862 -9.2494 2.9840 -3.0442

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