GENERAL INFO

Title: 000103447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -582.987629495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0706 -2.7125 -0.0469 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3629 -90.6376 -83.6794 13.3815 0.4224 -0.0721

JOB |

Energies

Energy Value Units
SCF Done: -582.987630288 Eh
Zero-point correction 0.318272 Eh
Thermal correction to Energy 0.334698 Eh
Thermal correction to Enthalpy 0.335642 Eh
Thermal correction to Gibbs Free Energy 0.271337 Eh
Sum of electronic and zero-point Energies -582.669358 Eh
Sum of electronic and thermal Energies -582.652933 Eh
Sum of electronic and thermal Enthalpies -582.651989 Eh
Sum of electronic and thermal Free Energies -582.716293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0533 2.7259 -0.0299 3.4128

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8017 -91.0061 -83.6785 13.9228 -0.3468 0.0376

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