GENERAL INFO

Title: 000034763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 2
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: -698.590110338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9354 0.6881 0.9878 2.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6776 -94.8357 -102.5853 -10.2400 -5.7794 0.1208

JOB |

Energies

Energy Value Units
SCF Done: -698.590108398 Eh
Zero-point correction 0.370667 Eh
Thermal correction to Energy 0.391303 Eh
Thermal correction to Enthalpy 0.392247 Eh
Thermal correction to Gibbs Free Energy 0.317251 Eh
Sum of electronic and zero-point Energies -698.219441 Eh
Sum of electronic and thermal Energies -698.198806 Eh
Sum of electronic and thermal Enthalpies -698.197861 Eh
Sum of electronic and thermal Free Energies -698.272857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9394 0.7716 0.9158 2.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4394 -94.7887 -102.5326 -10.8057 -4.8909 -0.6366

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