GENERAL INFO

Title: 000079686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51150
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: -616.743454243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7233 1.3233 -0.0070 1.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3820 -87.6623 -77.3893 -25.3483 0.3324 0.1506

JOB |

Energies

Energy Value Units
SCF Done: -616.743455224 Eh
Zero-point correction 0.263931 Eh
Thermal correction to Energy 0.279983 Eh
Thermal correction to Enthalpy 0.280927 Eh
Thermal correction to Gibbs Free Energy 0.216775 Eh
Sum of electronic and zero-point Energies -616.479525 Eh
Sum of electronic and thermal Energies -616.463473 Eh
Sum of electronic and thermal Enthalpies -616.462528 Eh
Sum of electronic and thermal Free Energies -616.526681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7167 1.3269 0.0116 1.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1481 -87.9204 -77.3870 -25.3867 -0.0237 0.0228

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