GENERAL INFO

Title: 000106729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -616.693365128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0814 -2.7685 -0.3674 2.7940

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4838 -85.4422 -77.1371 -2.5352 -0.7120 0.7996

JOB |

Energies

Energy Value Units
SCF Done: -616.693359375 Eh
Zero-point correction 0.262764 Eh
Thermal correction to Energy 0.279169 Eh
Thermal correction to Enthalpy 0.280114 Eh
Thermal correction to Gibbs Free Energy 0.215140 Eh
Sum of electronic and zero-point Energies -616.430596 Eh
Sum of electronic and thermal Energies -616.414190 Eh
Sum of electronic and thermal Enthalpies -616.413246 Eh
Sum of electronic and thermal Free Energies -616.478219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1239 0.7398 -2.6913 2.7939

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5843 -78.9246 -83.9934 -0.7994 3.1634 3.4821

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