GENERAL INFO

Title: 000229153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O2
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: -699.778390002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4476 0.2415 -0.0073 1.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3760 -105.9879 -99.4247 -5.5152 -1.5470 0.5931

JOB |

Energies

Energy Value Units
SCF Done: -699.778388866 Eh
Zero-point correction 0.395630 Eh
Thermal correction to Energy 0.415942 Eh
Thermal correction to Enthalpy 0.416886 Eh
Thermal correction to Gibbs Free Energy 0.342617 Eh
Sum of electronic and zero-point Energies -699.382759 Eh
Sum of electronic and thermal Energies -699.362447 Eh
Sum of electronic and thermal Enthalpies -699.361502 Eh
Sum of electronic and thermal Free Energies -699.435772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4474 0.2399 -0.0392 1.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0917 -105.9224 -99.5272 -5.5991 -0.9976 0.8214

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