GENERAL INFO

Title: 000235956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O
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: -584.188087958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3935 1.7509 0.1961 1.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4683 -88.8218 -87.3634 6.9808 -1.0795 -1.8409

JOB |

Energies

Energy Value Units
SCF Done: -584.188081791 Eh
Zero-point correction 0.340490 Eh
Thermal correction to Energy 0.357579 Eh
Thermal correction to Enthalpy 0.358523 Eh
Thermal correction to Gibbs Free Energy 0.295934 Eh
Sum of electronic and zero-point Energies -583.847591 Eh
Sum of electronic and thermal Energies -583.830503 Eh
Sum of electronic and thermal Enthalpies -583.829558 Eh
Sum of electronic and thermal Free Energies -583.892148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2838 -1.7743 0.1744 1.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4842 -88.0297 -87.2615 6.9102 0.9416 2.1798

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