GENERAL INFO

Title: 000289793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O6
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: -838.563151479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1652 -4.0154 0.1036 4.0201

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9275 -80.4856 -93.8662 1.6293 -2.8123 4.9487

JOB |

Energies

Energy Value Units
SCF Done: -838.563222929 Eh
Zero-point correction 0.209932 Eh
Thermal correction to Energy 0.226542 Eh
Thermal correction to Enthalpy 0.227486 Eh
Thermal correction to Gibbs Free Energy 0.165856 Eh
Sum of electronic and zero-point Energies -838.353291 Eh
Sum of electronic and thermal Energies -838.336681 Eh
Sum of electronic and thermal Enthalpies -838.335737 Eh
Sum of electronic and thermal Free Energies -838.397367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4126 -3.9832 0.3555 4.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1124 -79.1801 -93.6162 2.2059 -4.1472 3.5799

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