GENERAL INFO

Title: 000235477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O7
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: -914.909885271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9995 -6.1276 -1.8218 8.7670

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6712 -93.5907 -101.4173 -12.7804 4.1756 -3.1140

JOB |

Energies

Energy Value Units
SCF Done: -914.909842754 Eh
Zero-point correction 0.238413 Eh
Thermal correction to Energy 0.254791 Eh
Thermal correction to Enthalpy 0.255735 Eh
Thermal correction to Gibbs Free Energy 0.193620 Eh
Sum of electronic and zero-point Energies -914.671430 Eh
Sum of electronic and thermal Energies -914.655052 Eh
Sum of electronic and thermal Enthalpies -914.654108 Eh
Sum of electronic and thermal Free Energies -914.716223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9847 5.8711 -2.5635 8.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4926 -92.8598 -101.9971 -13.2706 -1.6903 3.3495

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