GENERAL INFO

Title: 000134947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -503.557998645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 -1.3467 -1.0846 1.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0314 -70.4858 -70.6092 0.0532 0.0300 -6.9291

JOB |

Energies

Energy Value Units
SCF Done: -503.558002712 Eh
Zero-point correction 0.254343 Eh
Thermal correction to Energy 0.268689 Eh
Thermal correction to Enthalpy 0.269633 Eh
Thermal correction to Gibbs Free Energy 0.212376 Eh
Sum of electronic and zero-point Energies -503.303660 Eh
Sum of electronic and thermal Energies -503.289314 Eh
Sum of electronic and thermal Enthalpies -503.288370 Eh
Sum of electronic and thermal Free Energies -503.345627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 -1.3866 -1.0332 1.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0317 -71.0967 -70.0888 0.0432 0.0324 -6.9484

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