GENERAL INFO

Title: 000008049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 O 4
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: -848.913816118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0016 0.4574 0.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5957 -122.6902 -107.6024 17.3604 0.0515 -0.0572

JOB |

Energies

Energy Value Units
SCF Done: -848.913814515 Eh
Zero-point correction 0.380081 Eh
Thermal correction to Energy 0.403138 Eh
Thermal correction to Enthalpy 0.404082 Eh
Thermal correction to Gibbs Free Energy 0.322193 Eh
Sum of electronic and zero-point Energies -848.533734 Eh
Sum of electronic and thermal Energies -848.510677 Eh
Sum of electronic and thermal Enthalpies -848.509732 Eh
Sum of electronic and thermal Free Energies -848.591622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0003 0.4574 0.4574

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3761 -122.9101 -107.5720 17.0842 0.0084 -0.0076

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