GENERAL INFO

Title: 000116625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93496
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: -623.424532504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6957 -1.3518 1.5134 5.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8808 -97.3097 -92.9379 -10.6628 11.7945 0.7654

JOB |

Energies

Energy Value Units
SCF Done: -623.424465016 Eh
Zero-point correction 0.366302 Eh
Thermal correction to Energy 0.385306 Eh
Thermal correction to Enthalpy 0.386250 Eh
Thermal correction to Gibbs Free Energy 0.315025 Eh
Sum of electronic and zero-point Energies -623.058163 Eh
Sum of electronic and thermal Energies -623.039159 Eh
Sum of electronic and thermal Enthalpies -623.038215 Eh
Sum of electronic and thermal Free Energies -623.109440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6935 1.1598 1.6716 5.1155

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9649 -97.0781 -93.2125 -9.4556 -13.4440 -1.2931

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