GENERAL INFO

Title: 000226421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O
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: -736.442851446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7479 -1.8052 -0.3745 4.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6535 -103.4703 -111.1216 -7.5344 -1.6137 1.6715

JOB |

Energies

Energy Value Units
SCF Done: -736.442899211 Eh
Zero-point correction 0.364296 Eh
Thermal correction to Energy 0.383311 Eh
Thermal correction to Enthalpy 0.384255 Eh
Thermal correction to Gibbs Free Energy 0.318064 Eh
Sum of electronic and zero-point Energies -736.078603 Eh
Sum of electronic and thermal Energies -736.059588 Eh
Sum of electronic and thermal Enthalpies -736.058644 Eh
Sum of electronic and thermal Free Energies -736.124835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6962 1.9328 0.2157 4.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5757 -103.9804 -111.0719 8.2389 0.9717 1.8463

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