GENERAL INFO

Title: 000107097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 O 1
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: -547.331882721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0389 -0.5853 -1.8590 1.9493

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4089 -82.9741 -90.7338 -3.3196 -8.1981 -0.3674

JOB |

Energies

Energy Value Units
SCF Done: -547.331879104 Eh
Zero-point correction 0.357112 Eh
Thermal correction to Energy 0.374931 Eh
Thermal correction to Enthalpy 0.375876 Eh
Thermal correction to Gibbs Free Energy 0.309557 Eh
Sum of electronic and zero-point Energies -546.974768 Eh
Sum of electronic and thermal Energies -546.956948 Eh
Sum of electronic and thermal Enthalpies -546.956004 Eh
Sum of electronic and thermal Free Energies -547.022322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0649 0.5377 1.8724 1.9492

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1540 -83.0489 -90.9370 3.1596 8.2500 -0.3158

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