GENERAL INFO

Title: 000001693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/723
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: -502.305052457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1135 -3.2197 0.1134 5.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6185 -76.7966 -65.2704 5.9015 2.7405 -3.0862

JOB |

Energies

Energy Value Units
SCF Done: -502.305062981 Eh
Zero-point correction 0.230855 Eh
Thermal correction to Energy 0.244770 Eh
Thermal correction to Enthalpy 0.245714 Eh
Thermal correction to Gibbs Free Energy 0.188611 Eh
Sum of electronic and zero-point Energies -502.074208 Eh
Sum of electronic and thermal Energies -502.060293 Eh
Sum of electronic and thermal Enthalpies -502.059349 Eh
Sum of electronic and thermal Free Energies -502.116452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9491 3.4209 0.0303 5.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3681 -77.3657 -65.5175 -6.6867 -3.0463 -3.6313

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