GENERAL INFO

Title: 000228719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O2
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: -660.541277254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3647 1.6882 -0.5635 2.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2223 -98.6615 -95.9297 -1.5416 1.9945 4.3438

JOB |

Energies

Energy Value Units
SCF Done: -660.541245477 Eh
Zero-point correction 0.366790 Eh
Thermal correction to Energy 0.386484 Eh
Thermal correction to Enthalpy 0.387429 Eh
Thermal correction to Gibbs Free Energy 0.314676 Eh
Sum of electronic and zero-point Energies -660.174456 Eh
Sum of electronic and thermal Energies -660.154761 Eh
Sum of electronic and thermal Enthalpies -660.153817 Eh
Sum of electronic and thermal Free Energies -660.226570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0168 -0.7786 0.5977 2.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0058 -96.4680 -96.2395 2.3235 -3.9609 2.9484

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