GENERAL INFO

Title: 000022923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16408
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: -616.731581782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6509 1.9091 1.6860 3.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9999 -77.0089 -80.7415 -5.7928 -4.1015 2.4058

JOB |

Energies

Energy Value Units
SCF Done: -616.731450979 Eh
Zero-point correction 0.269635 Eh
Thermal correction to Energy 0.282317 Eh
Thermal correction to Enthalpy 0.283261 Eh
Thermal correction to Gibbs Free Energy 0.231735 Eh
Sum of electronic and zero-point Energies -616.461816 Eh
Sum of electronic and thermal Energies -616.449134 Eh
Sum of electronic and thermal Enthalpies -616.448190 Eh
Sum of electronic and thermal Free Energies -616.499716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6547 -2.3016 1.0840 3.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0856 -75.9706 -81.7530 -6.7244 2.3037 -0.9907

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