GENERAL INFO

Title: 000093869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 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: -502.331999521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1985 0.7837 1.1943 1.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1149 -62.2598 -71.3311 0.4900 -4.2805 1.4560

JOB |

Energies

Energy Value Units
SCF Done: -502.332092796 Eh
Zero-point correction 0.233373 Eh
Thermal correction to Energy 0.246237 Eh
Thermal correction to Enthalpy 0.247181 Eh
Thermal correction to Gibbs Free Energy 0.192651 Eh
Sum of electronic and zero-point Energies -502.098720 Eh
Sum of electronic and thermal Energies -502.085856 Eh
Sum of electronic and thermal Enthalpies -502.084912 Eh
Sum of electronic and thermal Free Energies -502.139442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1948 -0.8723 -1.1351 1.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6861 -62.1864 -70.9344 0.1975 4.3718 1.1182

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