GENERAL INFO

Title: 000227411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O3
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: -615.541330011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9715 0.8878 -2.7439 3.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4917 -81.9561 -79.4425 1.9696 0.4556 -0.1067

JOB |

Energies

Energy Value Units
SCF Done: -615.541298086 Eh
Zero-point correction 0.245475 Eh
Thermal correction to Energy 0.259030 Eh
Thermal correction to Enthalpy 0.259975 Eh
Thermal correction to Gibbs Free Energy 0.204901 Eh
Sum of electronic and zero-point Energies -615.295823 Eh
Sum of electronic and thermal Energies -615.282268 Eh
Sum of electronic and thermal Enthalpies -615.281323 Eh
Sum of electronic and thermal Free Energies -615.336397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0125 0.2333 2.8600 3.0429

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1540 -82.2209 -79.8129 -0.2929 0.0698 -0.9555

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