GENERAL INFO

Title: 000118577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108577
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: -623.379078930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6893 -0.2076 1.3289 2.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2696 -93.8057 -92.9457 6.4785 -12.0669 -1.2344

JOB |

Energies

Energy Value Units
SCF Done: -623.379080119 Eh
Zero-point correction 0.367056 Eh
Thermal correction to Energy 0.387357 Eh
Thermal correction to Enthalpy 0.388301 Eh
Thermal correction to Gibbs Free Energy 0.314105 Eh
Sum of electronic and zero-point Energies -623.012024 Eh
Sum of electronic and thermal Energies -622.991723 Eh
Sum of electronic and thermal Enthalpies -622.990779 Eh
Sum of electronic and thermal Free Energies -623.064975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6855 0.2164 1.3323 2.1594

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5660 -93.8071 -93.0441 6.5352 11.8756 1.2064

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