GENERAL INFO

Title: 000123536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91268
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: -623.376751866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2421 -0.7256 1.7678 1.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5869 -93.4002 -97.4132 -7.8430 15.0094 1.9691

JOB |

Energies

Energy Value Units
SCF Done: -623.376750502 Eh
Zero-point correction 0.366602 Eh
Thermal correction to Energy 0.386876 Eh
Thermal correction to Enthalpy 0.387820 Eh
Thermal correction to Gibbs Free Energy 0.313153 Eh
Sum of electronic and zero-point Energies -623.010148 Eh
Sum of electronic and thermal Energies -622.989875 Eh
Sum of electronic and thermal Enthalpies -622.988931 Eh
Sum of electronic and thermal Free Energies -623.063597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2442 0.7839 -1.7425 1.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6955 -93.5446 -97.1860 8.4573 -14.9983 2.0867

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