GENERAL INFO

Title: 000101857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1005.31196893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2081 0.6812 1.0693 1.2849

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8432 -140.1689 -144.8210 9.2337 -7.5633 1.9535

JOB |

Energies

Energy Value Units
SCF Done: -1005.31196512 Eh
Zero-point correction 0.465183 Eh
Thermal correction to Energy 0.488869 Eh
Thermal correction to Enthalpy 0.489813 Eh
Thermal correction to Gibbs Free Energy 0.413698 Eh
Sum of electronic and zero-point Energies -1004.846782 Eh
Sum of electronic and thermal Energies -1004.823096 Eh
Sum of electronic and thermal Enthalpies -1004.822152 Eh
Sum of electronic and thermal Free Energies -1004.898267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2224 -0.7012 -1.0533 1.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4849 -140.1174 -144.9468 -9.0161 7.5445 2.1939

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