GENERAL INFO

Title: 000221683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O2
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: -659.341440531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2161 0.0630 -1.7691 2.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6030 -95.8864 -94.3374 -2.3839 -0.8808 -1.8628

JOB |

Energies

Energy Value Units
SCF Done: -659.341324304 Eh
Zero-point correction 0.347899 Eh
Thermal correction to Energy 0.364484 Eh
Thermal correction to Enthalpy 0.365428 Eh
Thermal correction to Gibbs Free Energy 0.302523 Eh
Sum of electronic and zero-point Energies -658.993425 Eh
Sum of electronic and thermal Energies -658.976841 Eh
Sum of electronic and thermal Enthalpies -658.975897 Eh
Sum of electronic and thermal Free Energies -659.038801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1857 -0.2526 1.7727 2.1475

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5313 -95.0024 -94.3955 3.3521 1.2285 -1.8181

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