GENERAL INFO

Title: 000234248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136074
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: -698.592405669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0745 -0.8598 1.2228 1.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5954 -100.1067 -103.2989 0.0629 -6.4052 1.4521

JOB |

Energies

Energy Value Units
SCF Done: -698.592415477 Eh
Zero-point correction 0.370943 Eh
Thermal correction to Energy 0.391679 Eh
Thermal correction to Enthalpy 0.392624 Eh
Thermal correction to Gibbs Free Energy 0.316334 Eh
Sum of electronic and zero-point Energies -698.221472 Eh
Sum of electronic and thermal Energies -698.200736 Eh
Sum of electronic and thermal Enthalpies -698.199792 Eh
Sum of electronic and thermal Free Energies -698.276082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0821 -0.8415 -1.2350 1.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7040 -100.0645 -103.2166 -0.0820 -6.6070 -1.3975

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