GENERAL INFO

Title: 000225742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134382
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: -1007.80721496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7343 -1.4029 0.8923 2.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1146 -144.7137 -143.7324 2.8066 13.6650 0.3199

JOB |

Energies

Energy Value Units
SCF Done: -1007.80722311 Eh
Zero-point correction 0.510968 Eh
Thermal correction to Energy 0.535086 Eh
Thermal correction to Enthalpy 0.536031 Eh
Thermal correction to Gibbs Free Energy 0.460462 Eh
Sum of electronic and zero-point Energies -1007.296255 Eh
Sum of electronic and thermal Energies -1007.272137 Eh
Sum of electronic and thermal Enthalpies -1007.271192 Eh
Sum of electronic and thermal Free Energies -1007.346761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7258 1.4116 0.8949 2.4025

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2643 -144.6755 -143.7931 2.5449 -13.8148 -0.3596

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