GENERAL INFO

Title: 000102360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82071
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: -623.431071291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2927 -2.3939 -2.6904 4.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9122 -102.6966 -97.8001 -7.4880 -2.5991 -6.9708

JOB |

Energies

Energy Value Units
SCF Done: -623.431003999 Eh
Zero-point correction 0.366888 Eh
Thermal correction to Energy 0.386532 Eh
Thermal correction to Enthalpy 0.387476 Eh
Thermal correction to Gibbs Free Energy 0.314225 Eh
Sum of electronic and zero-point Energies -623.064116 Eh
Sum of electronic and thermal Energies -623.044472 Eh
Sum of electronic and thermal Enthalpies -623.043528 Eh
Sum of electronic and thermal Free Energies -623.116779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2617 -2.6798 2.4356 4.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8687 -104.6792 -96.2029 7.8791 -1.7020 6.4665

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