GENERAL INFO

Title: 000268484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20O2
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: -504.713820030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4893 -1.8936 0.9828 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8023 -75.9525 -65.5771 0.1119 2.3824 2.0530

JOB |

Energies

Energy Value Units
SCF Done: -504.713828277 Eh
Zero-point correction 0.278101 Eh
Thermal correction to Energy 0.292779 Eh
Thermal correction to Enthalpy 0.293723 Eh
Thermal correction to Gibbs Free Energy 0.234850 Eh
Sum of electronic and zero-point Energies -504.435727 Eh
Sum of electronic and thermal Energies -504.421049 Eh
Sum of electronic and thermal Enthalpies -504.420105 Eh
Sum of electronic and thermal Free Energies -504.478979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2681 -1.8204 1.3601 2.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8820 -74.9819 -66.6122 1.1235 2.0340 3.6372

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