GENERAL INFO

Title: 000229133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141820
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: -698.554156055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0070 -0.3585 -0.0941 2.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9269 -105.9053 -96.7961 5.0332 0.7883 0.9513

JOB |

Energies

Energy Value Units
SCF Done: -698.554157770 Eh
Zero-point correction 0.372642 Eh
Thermal correction to Energy 0.392299 Eh
Thermal correction to Enthalpy 0.393243 Eh
Thermal correction to Gibbs Free Energy 0.320895 Eh
Sum of electronic and zero-point Energies -698.181516 Eh
Sum of electronic and thermal Energies -698.161859 Eh
Sum of electronic and thermal Enthalpies -698.160915 Eh
Sum of electronic and thermal Free Energies -698.233263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0086 0.3555 0.0658 2.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0312 -105.9247 -96.8158 -5.0155 -0.6192 0.8157

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