GENERAL INFO

Title: 000103212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83803
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: -623.433102053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9294 -0.0447 0.7175 2.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0095 -95.0399 -92.6258 -1.6165 -2.5633 -0.2735

JOB |

Energies

Energy Value Units
SCF Done: -623.433104966 Eh
Zero-point correction 0.367689 Eh
Thermal correction to Energy 0.386043 Eh
Thermal correction to Enthalpy 0.386987 Eh
Thermal correction to Gibbs Free Energy 0.322262 Eh
Sum of electronic and zero-point Energies -623.065416 Eh
Sum of electronic and thermal Energies -623.047062 Eh
Sum of electronic and thermal Enthalpies -623.046118 Eh
Sum of electronic and thermal Free Energies -623.110843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9309 0.0462 -0.7133 2.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6835 -95.0442 -92.6079 1.5385 2.4569 -0.2515

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