GENERAL INFO

Title: 000079539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51280
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: -616.741691740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8432 -0.2650 0.9578 3.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6461 -82.5994 -78.4884 11.2732 5.7272 -3.3693

JOB |

Energies

Energy Value Units
SCF Done: -616.741691221 Eh
Zero-point correction 0.266762 Eh
Thermal correction to Energy 0.281820 Eh
Thermal correction to Enthalpy 0.282765 Eh
Thermal correction to Gibbs Free Energy 0.221159 Eh
Sum of electronic and zero-point Energies -616.474929 Eh
Sum of electronic and thermal Energies -616.459871 Eh
Sum of electronic and thermal Enthalpies -616.458927 Eh
Sum of electronic and thermal Free Energies -616.520532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8515 -0.2162 -0.9453 3.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4585 -82.9584 -78.2613 -11.3390 5.4853 3.2661

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