GENERAL INFO

Title: 000090785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 1
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: -661.497209269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4418 0.8451 -0.7106 1.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0971 -101.0765 -100.6794 0.1313 1.4400 1.9439

JOB |

Energies

Energy Value Units
SCF Done: -661.497185962 Eh
Zero-point correction 0.375545 Eh
Thermal correction to Energy 0.393348 Eh
Thermal correction to Enthalpy 0.394292 Eh
Thermal correction to Gibbs Free Energy 0.331629 Eh
Sum of electronic and zero-point Energies -661.121641 Eh
Sum of electronic and thermal Energies -661.103838 Eh
Sum of electronic and thermal Enthalpies -661.102894 Eh
Sum of electronic and thermal Free Energies -661.165557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4192 0.8846 0.7086 1.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2520 -101.0333 -100.7329 0.1181 1.3915 -1.9049

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