GENERAL INFO

Title: 000077153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -623.449083135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0836 0.3163 2.5828 2.6034

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0022 -92.3374 -99.2914 0.4002 6.6835 0.5732

JOB |

Energies

Energy Value Units
SCF Done: -623.449010024 Eh
Zero-point correction 0.372891 Eh
Thermal correction to Energy 0.389319 Eh
Thermal correction to Enthalpy 0.390263 Eh
Thermal correction to Gibbs Free Energy 0.329597 Eh
Sum of electronic and zero-point Energies -623.076119 Eh
Sum of electronic and thermal Energies -623.059691 Eh
Sum of electronic and thermal Enthalpies -623.058747 Eh
Sum of electronic and thermal Free Energies -623.119413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1050 0.3344 -2.5798 2.6035

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8422 -92.2849 -99.5661 -0.4306 6.6719 -0.8704

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