GENERAL INFO

Title: 000157581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -427.159359224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2583 0.4135 1.4039 1.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7406 -61.0071 -61.6233 0.0516 -3.7625 3.4856

JOB |

Energies

Energy Value Units
SCF Done: -427.159451075 Eh
Zero-point correction 0.231141 Eh
Thermal correction to Energy 0.241384 Eh
Thermal correction to Enthalpy 0.242328 Eh
Thermal correction to Gibbs Free Energy 0.197033 Eh
Sum of electronic and zero-point Energies -426.928310 Eh
Sum of electronic and thermal Energies -426.918067 Eh
Sum of electronic and thermal Enthalpies -426.917123 Eh
Sum of electronic and thermal Free Energies -426.962418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3370 -0.3003 1.3594 1.9302

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9084 -60.9772 -61.4846 0.5245 3.3074 -3.8349

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