GENERAL INFO

Title: 000118383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 O 4
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: -652.664492878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1440 -3.1245 -0.0185 3.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3431 -89.5420 -75.8487 2.9528 0.0785 -0.1361

JOB |

Energies

Energy Value Units
SCF Done: -652.664493795 Eh
Zero-point correction 0.240755 Eh
Thermal correction to Energy 0.255740 Eh
Thermal correction to Enthalpy 0.256684 Eh
Thermal correction to Gibbs Free Energy 0.195844 Eh
Sum of electronic and zero-point Energies -652.423739 Eh
Sum of electronic and thermal Energies -652.408754 Eh
Sum of electronic and thermal Enthalpies -652.407810 Eh
Sum of electronic and thermal Free Energies -652.468650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1501 -3.1223 0.0000 3.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4396 -89.6887 -75.8469 3.1493 0.1114 -0.0313

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