GENERAL INFO

Title: 000251456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O6
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: -955.123867801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5372 1.5171 3.3825 3.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8087 -98.1259 -115.4302 -0.4981 -1.6161 4.1203

JOB |

Energies

Energy Value Units
SCF Done: -955.123891588 Eh
Zero-point correction 0.274566 Eh
Thermal correction to Energy 0.292969 Eh
Thermal correction to Enthalpy 0.293913 Eh
Thermal correction to Gibbs Free Energy 0.226061 Eh
Sum of electronic and zero-point Energies -954.849326 Eh
Sum of electronic and thermal Energies -954.830923 Eh
Sum of electronic and thermal Enthalpies -954.829979 Eh
Sum of electronic and thermal Free Energies -954.897830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0347 -2.3545 -2.9129 3.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2495 -96.8816 -116.5715 1.2925 1.8054 -0.2289

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