GENERAL INFO

Title: 000174080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 1
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: -623.416438421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1484 2.5932 -1.4043 2.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6162 -106.5146 -93.3178 -17.7737 9.5081 2.6780

JOB |

Energies

Energy Value Units
SCF Done: -623.416424911 Eh
Zero-point correction 0.365848 Eh
Thermal correction to Energy 0.385669 Eh
Thermal correction to Enthalpy 0.386614 Eh
Thermal correction to Gibbs Free Energy 0.312980 Eh
Sum of electronic and zero-point Energies -623.050577 Eh
Sum of electronic and thermal Energies -623.030756 Eh
Sum of electronic and thermal Enthalpies -623.029811 Eh
Sum of electronic and thermal Free Energies -623.103445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1044 -2.5912 1.4121 2.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0350 -106.9646 -93.3445 17.7206 -9.6365 2.8531

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