GENERAL INFO

Title: 000234951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137840
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: -698.594159204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8699 1.6255 -0.8655 2.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1062 -101.5632 -101.2980 2.3777 0.8252 -1.9839

JOB |

Energies

Energy Value Units
SCF Done: -698.594083407 Eh
Zero-point correction 0.376343 Eh
Thermal correction to Energy 0.393647 Eh
Thermal correction to Enthalpy 0.394591 Eh
Thermal correction to Gibbs Free Energy 0.332726 Eh
Sum of electronic and zero-point Energies -698.217740 Eh
Sum of electronic and thermal Energies -698.200436 Eh
Sum of electronic and thermal Enthalpies -698.199492 Eh
Sum of electronic and thermal Free Energies -698.261358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8685 -1.6833 0.7487 2.0367

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1545 -101.3344 -101.5656 -2.2539 -1.0015 -1.9897

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