GENERAL INFO

Title: 000251837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O2
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: -698.586861596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0442 -0.6692 1.2079 1.7312

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5235 -95.5536 -100.1732 -1.2820 -7.1027 5.4368

JOB |

Energies

Energy Value Units
SCF Done: -698.586855231 Eh
Zero-point correction 0.370861 Eh
Thermal correction to Energy 0.391422 Eh
Thermal correction to Enthalpy 0.392366 Eh
Thermal correction to Gibbs Free Energy 0.318208 Eh
Sum of electronic and zero-point Energies -698.215995 Eh
Sum of electronic and thermal Energies -698.195433 Eh
Sum of electronic and thermal Enthalpies -698.194489 Eh
Sum of electronic and thermal Free Energies -698.268647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9854 -0.7083 1.2348 1.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5718 -95.3427 -100.6457 -0.7945 -7.0636 5.7803

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