GENERAL INFO

Title: 000061182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 34 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: -1007.81934232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2976 -0.5622 2.1666 2.5873

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5356 -139.7411 -148.4640 -3.3475 8.2041 0.1606

JOB |

Energies

Energy Value Units
SCF Done: -1007.81937147 Eh
Zero-point correction 0.510184 Eh
Thermal correction to Energy 0.535716 Eh
Thermal correction to Enthalpy 0.536660 Eh
Thermal correction to Gibbs Free Energy 0.455708 Eh
Sum of electronic and zero-point Energies -1007.309187 Eh
Sum of electronic and thermal Energies -1007.283656 Eh
Sum of electronic and thermal Enthalpies -1007.282711 Eh
Sum of electronic and thermal Free Energies -1007.363664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2992 0.6254 -2.1484 2.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4812 -139.8784 -148.5581 3.6891 -8.1582 0.4909

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