GENERAL INFO

Title: 000219501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H30O
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: -625.844007492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0987 -0.3405 -1.5328 1.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5979 -93.9018 -103.0874 -0.1351 1.2340 1.2808

JOB |

Energies

Energy Value Units
SCF Done: -625.843975446 Eh
Zero-point correction 0.412081 Eh
Thermal correction to Energy 0.432787 Eh
Thermal correction to Enthalpy 0.433732 Eh
Thermal correction to Gibbs Free Energy 0.360962 Eh
Sum of electronic and zero-point Energies -625.431895 Eh
Sum of electronic and thermal Energies -625.411188 Eh
Sum of electronic and thermal Enthalpies -625.410244 Eh
Sum of electronic and thermal Free Energies -625.483013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1076 -0.3692 -1.5255 1.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6088 -93.8490 -103.1819 -0.1451 1.2535 1.1207

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