GENERAL INFO

Title: 000175944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -925.673247558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2877 -0.0357 0.6783 2.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6353 -145.5312 -127.0856 -4.0494 2.7069 -4.2174

JOB |

Energies

Energy Value Units
SCF Done: -925.672987259 Eh
Zero-point correction 0.384395 Eh
Thermal correction to Energy 0.406220 Eh
Thermal correction to Enthalpy 0.407164 Eh
Thermal correction to Gibbs Free Energy 0.331884 Eh
Sum of electronic and zero-point Energies -925.288592 Eh
Sum of electronic and thermal Energies -925.266767 Eh
Sum of electronic and thermal Enthalpies -925.265823 Eh
Sum of electronic and thermal Free Energies -925.341103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2209 0.0980 0.8685 2.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5038 -146.7775 -126.8352 -2.5314 -3.4997 0.9804

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