GENERAL INFO

Title: 000095544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60881
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: -577.496027121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6966 0.2847 1.9115 4.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6468 -71.8053 -73.5318 -0.4090 1.5425 -4.3362

JOB |

Energies

Energy Value Units
SCF Done: -577.495980882 Eh
Zero-point correction 0.234903 Eh
Thermal correction to Energy 0.249959 Eh
Thermal correction to Enthalpy 0.250903 Eh
Thermal correction to Gibbs Free Energy 0.191596 Eh
Sum of electronic and zero-point Energies -577.261078 Eh
Sum of electronic and thermal Energies -577.246022 Eh
Sum of electronic and thermal Enthalpies -577.245078 Eh
Sum of electronic and thermal Free Energies -577.304385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7360 -0.4905 -1.7892 4.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1642 -70.1830 -75.6741 -0.5751 -1.2856 -4.1195

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