GENERAL INFO

Title: 000166367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 3
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: -615.527191283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2754 0.2811 1.7388 2.8775

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4333 -71.3775 -88.7166 -2.1988 -6.9406 3.4505

JOB |

Energies

Energy Value Units
SCF Done: -615.527177798 Eh
Zero-point correction 0.240084 Eh
Thermal correction to Energy 0.255044 Eh
Thermal correction to Enthalpy 0.255988 Eh
Thermal correction to Gibbs Free Energy 0.195217 Eh
Sum of electronic and zero-point Energies -615.287094 Eh
Sum of electronic and thermal Energies -615.272134 Eh
Sum of electronic and thermal Enthalpies -615.271189 Eh
Sum of electronic and thermal Free Energies -615.331961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4100 -0.0554 -1.5712 2.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8364 -73.8498 -84.6905 0.8519 -7.7325 -6.3278

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