GENERAL INFO

Title: 000188074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O9
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: -1219.78750735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2593 -1.7665 -0.5498 1.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5842 -144.1037 -135.5186 -20.2818 -7.3534 1.3775

JOB |

Energies

Energy Value Units
SCF Done: -1219.78750020 Eh
Zero-point correction 0.313598 Eh
Thermal correction to Energy 0.336704 Eh
Thermal correction to Enthalpy 0.337648 Eh
Thermal correction to Gibbs Free Energy 0.257376 Eh
Sum of electronic and zero-point Energies -1219.473902 Eh
Sum of electronic and thermal Energies -1219.450796 Eh
Sum of electronic and thermal Enthalpies -1219.449852 Eh
Sum of electronic and thermal Free Energies -1219.530125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2563 1.7703 0.5385 1.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3908 -144.4378 -135.9266 20.1312 7.0045 0.8227

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