GENERAL INFO

Title: 000158859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96811
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: -661.467856235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0505 1.9741 0.6655 6.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8841 -104.1186 -96.2052 13.8024 5.7128 1.8736

JOB |

Energies

Energy Value Units
SCF Done: -661.467879276 Eh
Zero-point correction 0.371569 Eh
Thermal correction to Energy 0.392160 Eh
Thermal correction to Enthalpy 0.393105 Eh
Thermal correction to Gibbs Free Energy 0.317286 Eh
Sum of electronic and zero-point Energies -661.096310 Eh
Sum of electronic and thermal Energies -661.075719 Eh
Sum of electronic and thermal Enthalpies -661.074775 Eh
Sum of electronic and thermal Free Energies -661.150593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0238 1.7390 1.2806 6.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7918 -104.7092 -96.1035 12.6044 10.8388 -0.9510

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