GENERAL INFO

Title: 000228328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O2
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: -698.617596321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3664 -1.0023 1.5803 1.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9998 -96.4082 -105.2264 3.1810 -2.4408 5.9267

JOB |

Energies

Energy Value Units
SCF Done: -698.617679310 Eh
Zero-point correction 0.373175 Eh
Thermal correction to Energy 0.391403 Eh
Thermal correction to Enthalpy 0.392347 Eh
Thermal correction to Gibbs Free Energy 0.327349 Eh
Sum of electronic and zero-point Energies -698.244504 Eh
Sum of electronic and thermal Energies -698.226276 Eh
Sum of electronic and thermal Enthalpies -698.225332 Eh
Sum of electronic and thermal Free Energies -698.290330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0725 -1.1678 -1.5060 1.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0400 -99.2720 -104.3375 -3.6576 -0.4350 -6.7961

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