GENERAL INFO

Title: 000263180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O6
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: -839.702545335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2327 -2.3626 0.0081 4.0040

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5495 -90.1567 -82.0198 7.4663 10.4841 -5.6162

JOB |

Energies

Energy Value Units
SCF Done: -839.702514910 Eh
Zero-point correction 0.230781 Eh
Thermal correction to Energy 0.248199 Eh
Thermal correction to Enthalpy 0.249143 Eh
Thermal correction to Gibbs Free Energy 0.182301 Eh
Sum of electronic and zero-point Energies -839.471734 Eh
Sum of electronic and thermal Energies -839.454316 Eh
Sum of electronic and thermal Enthalpies -839.453372 Eh
Sum of electronic and thermal Free Energies -839.520213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2982 0.9144 2.0779 4.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9960 -78.4036 -93.5837 2.0372 -11.5604 -1.4582

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