GENERAL INFO

Title: 000227633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O3
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: -773.752892035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1611 0.2186 -4.8678 4.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0190 -102.7381 -117.2136 6.6924 1.8790 -5.8853

JOB |

Energies

Energy Value Units
SCF Done: -773.752821559 Eh
Zero-point correction 0.374556 Eh
Thermal correction to Energy 0.395494 Eh
Thermal correction to Enthalpy 0.396438 Eh
Thermal correction to Gibbs Free Energy 0.322497 Eh
Sum of electronic and zero-point Energies -773.378266 Eh
Sum of electronic and thermal Energies -773.357328 Eh
Sum of electronic and thermal Enthalpies -773.356384 Eh
Sum of electronic and thermal Free Energies -773.430325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5404 0.1722 -4.8423 4.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4058 -108.8204 -118.1756 0.3670 -1.5924 -5.1038

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