GENERAL INFO

Title: 000249911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14O9
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: -1027.15236789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0695 0.1390 3.7135 4.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6049 -130.9846 -101.6587 -4.0951 -2.7865 -0.4463

JOB |

Energies

Energy Value Units
SCF Done: -1027.15238358 Eh
Zero-point correction 0.237507 Eh
Thermal correction to Energy 0.258331 Eh
Thermal correction to Enthalpy 0.259275 Eh
Thermal correction to Gibbs Free Energy 0.183219 Eh
Sum of electronic and zero-point Energies -1026.914877 Eh
Sum of electronic and thermal Energies -1026.894053 Eh
Sum of electronic and thermal Enthalpies -1026.893109 Eh
Sum of electronic and thermal Free Energies -1026.969164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2515 -2.9611 3.7948 4.8199

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9364 -114.3955 -101.5520 0.2601 -1.1797 -2.5688

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