GENERAL INFO

Title: 000098162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62108
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: -615.559878572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4410 -2.7852 -1.6149 3.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8985 -81.2999 -83.0320 -0.1474 3.2215 0.3205

JOB |

Energies

Energy Value Units
SCF Done: -615.559868521 Eh
Zero-point correction 0.243827 Eh
Thermal correction to Energy 0.258028 Eh
Thermal correction to Enthalpy 0.258972 Eh
Thermal correction to Gibbs Free Energy 0.201702 Eh
Sum of electronic and zero-point Energies -615.316042 Eh
Sum of electronic and thermal Energies -615.301841 Eh
Sum of electronic and thermal Enthalpies -615.300897 Eh
Sum of electronic and thermal Free Energies -615.358167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5224 0.5652 -3.1312 3.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5826 -82.9838 -82.6232 -1.4811 -2.3308 -0.1783

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