GENERAL INFO

Title: 000094548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61709
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: -623.393940011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 0.7138 -1.4544 1.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3675 -94.2445 -92.3275 3.2231 -13.8280 1.7259

JOB |

Energies

Energy Value Units
SCF Done: -623.393919467 Eh
Zero-point correction 0.366167 Eh
Thermal correction to Energy 0.386023 Eh
Thermal correction to Enthalpy 0.386967 Eh
Thermal correction to Gibbs Free Energy 0.313131 Eh
Sum of electronic and zero-point Energies -623.027753 Eh
Sum of electronic and thermal Energies -623.007897 Eh
Sum of electronic and thermal Enthalpies -623.006952 Eh
Sum of electronic and thermal Free Energies -623.080788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0735 -0.7311 -1.4439 1.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4302 -94.6260 -92.8703 3.2338 13.5062 -2.4693

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