GENERAL INFO

Title: 000117491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 O 2
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: -504.706505116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9009 2.5696 -1.1794 2.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6730 -80.1348 -68.8888 -2.4739 5.0952 -0.5713

JOB |

Energies

Energy Value Units
SCF Done: -504.706499495 Eh
Zero-point correction 0.278268 Eh
Thermal correction to Energy 0.292369 Eh
Thermal correction to Enthalpy 0.293314 Eh
Thermal correction to Gibbs Free Energy 0.238905 Eh
Sum of electronic and zero-point Energies -504.428231 Eh
Sum of electronic and thermal Energies -504.414130 Eh
Sum of electronic and thermal Enthalpies -504.413186 Eh
Sum of electronic and thermal Free Energies -504.467595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2386 2.6903 1.2298 2.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8970 -77.6769 -69.1549 6.5520 4.6629 1.4524

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