GENERAL INFO

Title: 000041879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 2
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: -698.586536701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4447 -0.6754 1.8069 1.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8061 -96.0242 -103.2189 0.5290 11.3944 7.0268

JOB |

Energies

Energy Value Units
SCF Done: -698.586522540 Eh
Zero-point correction 0.370386 Eh
Thermal correction to Energy 0.391404 Eh
Thermal correction to Enthalpy 0.392348 Eh
Thermal correction to Gibbs Free Energy 0.315507 Eh
Sum of electronic and zero-point Energies -698.216137 Eh
Sum of electronic and thermal Energies -698.195119 Eh
Sum of electronic and thermal Enthalpies -698.194175 Eh
Sum of electronic and thermal Free Energies -698.271016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5043 0.6637 -1.7955 1.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0347 -96.1765 -102.7462 -0.8507 -11.8332 6.3403

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