GENERAL INFO

Title: 000228687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H34O2
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: -1007.79095564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8486 -1.6836 -0.4416 2.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7028 -151.1607 -142.2109 -3.2981 -4.4282 -0.3938

JOB |

Energies

Energy Value Units
SCF Done: -1007.79090221 Eh
Zero-point correction 0.507775 Eh
Thermal correction to Energy 0.534331 Eh
Thermal correction to Enthalpy 0.535276 Eh
Thermal correction to Gibbs Free Energy 0.449708 Eh
Sum of electronic and zero-point Energies -1007.283127 Eh
Sum of electronic and thermal Energies -1007.256571 Eh
Sum of electronic and thermal Enthalpies -1007.255627 Eh
Sum of electronic and thermal Free Energies -1007.341194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3081 0.5656 -0.8950 2.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3831 -148.0035 -145.1040 4.2658 2.6000 5.0463

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