GENERAL INFO

Title: 000244675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O4
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: -691.853222364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4079 -0.1193 -2.4893 2.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9948 -89.0712 -84.8261 -6.8828 0.3900 -7.6230

JOB |

Energies

Energy Value Units
SCF Done: -691.853148964 Eh
Zero-point correction 0.274047 Eh
Thermal correction to Energy 0.287955 Eh
Thermal correction to Enthalpy 0.288899 Eh
Thermal correction to Gibbs Free Energy 0.235112 Eh
Sum of electronic and zero-point Energies -691.579102 Eh
Sum of electronic and thermal Energies -691.565194 Eh
Sum of electronic and thermal Enthalpies -691.564250 Eh
Sum of electronic and thermal Free Energies -691.618037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3503 0.1637 2.4956 2.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6477 -88.8038 -84.5007 6.4104 0.0936 -7.5703

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