GENERAL INFO

Title: 000084545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54839
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: -661.483115453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3234 -0.2013 2.9564 2.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4488 -99.4666 -103.3121 0.0982 5.5216 5.6107

JOB |

Energies

Energy Value Units
SCF Done: -661.483115863 Eh
Zero-point correction 0.376970 Eh
Thermal correction to Energy 0.394530 Eh
Thermal correction to Enthalpy 0.395474 Eh
Thermal correction to Gibbs Free Energy 0.331149 Eh
Sum of electronic and zero-point Energies -661.106146 Eh
Sum of electronic and thermal Energies -661.088586 Eh
Sum of electronic and thermal Enthalpies -661.087642 Eh
Sum of electronic and thermal Free Energies -661.151967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3506 0.1070 -2.9577 2.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4700 -99.3778 -103.4972 0.3633 -6.6977 4.2390

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