GENERAL INFO

Title: 000288530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10O6
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: -837.363140038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4875 -0.5913 0.1332 0.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6796 -116.7677 -91.1605 -28.5180 8.3528 6.0949

JOB |

Energies

Energy Value Units
SCF Done: -837.363166111 Eh
Zero-point correction 0.186208 Eh
Thermal correction to Energy 0.202622 Eh
Thermal correction to Enthalpy 0.203566 Eh
Thermal correction to Gibbs Free Energy 0.138940 Eh
Sum of electronic and zero-point Energies -837.176958 Eh
Sum of electronic and thermal Energies -837.160544 Eh
Sum of electronic and thermal Enthalpies -837.159600 Eh
Sum of electronic and thermal Free Energies -837.224226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5121 -0.5855 -0.0019 0.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2078 -115.6636 -89.8402 -32.1251 0.0946 0.0065

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