GENERAL INFO

Title: 000061038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45152
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: -504.714216217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3836 0.8245 1.2715 2.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1824 -76.9519 -68.4430 1.8858 4.7787 -1.2920

JOB |

Energies

Energy Value Units
SCF Done: -504.714204682 Eh
Zero-point correction 0.277427 Eh
Thermal correction to Energy 0.292235 Eh
Thermal correction to Enthalpy 0.293179 Eh
Thermal correction to Gibbs Free Energy 0.236233 Eh
Sum of electronic and zero-point Energies -504.436777 Eh
Sum of electronic and thermal Energies -504.421970 Eh
Sum of electronic and thermal Enthalpies -504.421026 Eh
Sum of electronic and thermal Free Energies -504.477972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3195 0.9297 -1.2673 2.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0078 -77.2592 -68.4788 -1.4382 4.7167 1.5263

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