GENERAL INFO

Title: 000112255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -699.806932384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2895 1.4383 1.7495 2.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3618 -101.1175 -107.0021 7.2606 3.0227 -7.5097

JOB |

Energies

Energy Value Units
SCF Done: -699.806902280 Eh
Zero-point correction 0.394140 Eh
Thermal correction to Energy 0.415352 Eh
Thermal correction to Enthalpy 0.416296 Eh
Thermal correction to Gibbs Free Energy 0.339338 Eh
Sum of electronic and zero-point Energies -699.412762 Eh
Sum of electronic and thermal Energies -699.391550 Eh
Sum of electronic and thermal Enthalpies -699.390606 Eh
Sum of electronic and thermal Free Energies -699.467564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3555 1.3745 -1.7880 2.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0099 -100.2363 -107.4427 -7.2813 3.6464 7.2469

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