GENERAL INFO

Title: 000102166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 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: -1006.60637302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4518 4.8171 1.4776 5.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8823 -148.8004 -145.0665 5.9561 2.6893 -0.0356

JOB |

Energies

Energy Value Units
SCF Done: -1006.60634166 Eh
Zero-point correction 0.488665 Eh
Thermal correction to Energy 0.512621 Eh
Thermal correction to Enthalpy 0.513565 Eh
Thermal correction to Gibbs Free Energy 0.437525 Eh
Sum of electronic and zero-point Energies -1006.117677 Eh
Sum of electronic and thermal Energies -1006.093721 Eh
Sum of electronic and thermal Enthalpies -1006.092777 Eh
Sum of electronic and thermal Free Energies -1006.168817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4399 4.9216 -1.0971 5.2439

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5418 -147.9393 -145.3688 -6.6652 2.6490 0.1364

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