GENERAL INFO

Title: 000077076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48320
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: -698.610234716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7771 -0.8274 -1.5967 1.9590

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5371 -93.2773 -105.3067 -2.8412 -4.7717 -4.4215

JOB |

Energies

Energy Value Units
SCF Done: -698.610343306 Eh
Zero-point correction 0.377819 Eh
Thermal correction to Energy 0.395343 Eh
Thermal correction to Enthalpy 0.396287 Eh
Thermal correction to Gibbs Free Energy 0.331991 Eh
Sum of electronic and zero-point Energies -698.232524 Eh
Sum of electronic and thermal Energies -698.215000 Eh
Sum of electronic and thermal Enthalpies -698.214056 Eh
Sum of electronic and thermal Free Energies -698.278352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5283 0.9847 -1.6089 1.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6143 -95.1844 -105.4401 -4.5019 3.5699 5.4995

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