GENERAL INFO

Title: 000103399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -615.499349761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8917 1.7145 -1.5238 3.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3398 -73.6075 -81.6320 -8.2280 4.8715 1.5592

JOB |

Energies

Energy Value Units
SCF Done: -615.499356641 Eh
Zero-point correction 0.239910 Eh
Thermal correction to Energy 0.255379 Eh
Thermal correction to Enthalpy 0.256323 Eh
Thermal correction to Gibbs Free Energy 0.195296 Eh
Sum of electronic and zero-point Energies -615.259446 Eh
Sum of electronic and thermal Energies -615.243978 Eh
Sum of electronic and thermal Enthalpies -615.243034 Eh
Sum of electronic and thermal Free Energies -615.304061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9150 1.5914 -1.6102 3.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7470 -72.9650 -81.9683 -7.7099 5.1960 1.4402

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