GENERAL INFO

Title: 000221698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132636
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: -698.595278071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7608 -0.3053 0.3235 0.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6807 -101.0429 -101.6502 0.9578 0.2896 3.1851

JOB |

Energies

Energy Value Units
SCF Done: -698.595296006 Eh
Zero-point correction 0.375857 Eh
Thermal correction to Energy 0.393090 Eh
Thermal correction to Enthalpy 0.394034 Eh
Thermal correction to Gibbs Free Energy 0.333031 Eh
Sum of electronic and zero-point Energies -698.219439 Eh
Sum of electronic and thermal Energies -698.202206 Eh
Sum of electronic and thermal Enthalpies -698.201262 Eh
Sum of electronic and thermal Free Energies -698.262265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7537 0.3263 -0.3200 0.8814

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7050 -101.1089 -101.6564 -0.8579 -0.3244 3.1840

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