GENERAL INFO

Title: 000091169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59257
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: -699.814045988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4176 0.6233 -1.2775 1.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5698 -98.0072 -106.4456 1.2739 -4.6311 0.2731

JOB |

Energies

Energy Value Units
SCF Done: -699.814037457 Eh
Zero-point correction 0.394558 Eh
Thermal correction to Energy 0.415678 Eh
Thermal correction to Enthalpy 0.416622 Eh
Thermal correction to Gibbs Free Energy 0.340486 Eh
Sum of electronic and zero-point Energies -699.419480 Eh
Sum of electronic and thermal Energies -699.398360 Eh
Sum of electronic and thermal Enthalpies -699.397416 Eh
Sum of electronic and thermal Free Energies -699.473552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4226 -0.6517 -1.2616 1.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4457 -98.0210 -106.4936 1.4301 4.6809 -0.4571

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