GENERAL INFO

Title: 000003298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2213
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: -1007.71771681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8811 0.8949 -0.1457 2.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1895 -148.6618 -142.6494 -1.6647 -6.5631 -1.2022

JOB |

Energies

Energy Value Units
SCF Done: -1007.71766951 Eh
Zero-point correction 0.500913 Eh
Thermal correction to Energy 0.530858 Eh
Thermal correction to Enthalpy 0.531802 Eh
Thermal correction to Gibbs Free Energy 0.433786 Eh
Sum of electronic and zero-point Energies -1007.216756 Eh
Sum of electronic and thermal Energies -1007.186812 Eh
Sum of electronic and thermal Enthalpies -1007.185868 Eh
Sum of electronic and thermal Free Energies -1007.283883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8229 1.0013 -0.1924 2.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5127 -148.8820 -142.4916 -0.7075 -6.5239 -1.3677

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