GENERAL INFO

Title: 000124259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -577.419787705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8302 -0.4515 2.2123 4.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4166 -81.0116 -68.0911 -3.2904 4.5014 1.6606

JOB |

Energies

Energy Value Units
SCF Done: -577.419782697 Eh
Zero-point correction 0.234903 Eh
Thermal correction to Energy 0.249605 Eh
Thermal correction to Enthalpy 0.250549 Eh
Thermal correction to Gibbs Free Energy 0.191380 Eh
Sum of electronic and zero-point Energies -577.184880 Eh
Sum of electronic and thermal Energies -577.170178 Eh
Sum of electronic and thermal Enthalpies -577.169233 Eh
Sum of electronic and thermal Free Energies -577.228403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8692 -0.3315 2.1649 4.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4571 -80.8050 -67.9926 -3.1687 4.2969 2.2943

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