GENERAL INFO

Title: 000228838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O3
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: -577.459968602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9366 -0.3969 4.0959 4.2203

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1282 -68.9420 -81.3326 -1.3517 0.4993 2.4862

JOB |

Energies

Energy Value Units
SCF Done: -577.460004673 Eh
Zero-point correction 0.234666 Eh
Thermal correction to Energy 0.249563 Eh
Thermal correction to Enthalpy 0.250508 Eh
Thermal correction to Gibbs Free Energy 0.192419 Eh
Sum of electronic and zero-point Energies -577.225339 Eh
Sum of electronic and thermal Energies -577.210441 Eh
Sum of electronic and thermal Enthalpies -577.209497 Eh
Sum of electronic and thermal Free Energies -577.267586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6666 0.2160 -4.1614 4.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0880 -68.8075 -82.6654 0.9284 0.2951 1.6765

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