GENERAL INFO

Title: 000092138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60220
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: -661.457939428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1017 0.0820 1.4146 2.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5586 -103.6866 -99.3817 0.7833 -1.0553 -0.2212

JOB |

Energies

Energy Value Units
SCF Done: -661.457918606 Eh
Zero-point correction 0.372714 Eh
Thermal correction to Energy 0.391421 Eh
Thermal correction to Enthalpy 0.392365 Eh
Thermal correction to Gibbs Free Energy 0.327911 Eh
Sum of electronic and zero-point Energies -661.085205 Eh
Sum of electronic and thermal Energies -661.066498 Eh
Sum of electronic and thermal Enthalpies -661.065554 Eh
Sum of electronic and thermal Free Energies -661.130008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1162 0.1675 -1.3848 2.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8915 -103.6842 -99.2819 -0.8311 -1.2286 0.0382

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