GENERAL INFO

Title: 000283481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178488
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: -839.807583360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4212 5.5973 -1.2132 7.2353

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5196 -98.9872 -98.2617 -11.8352 8.5134 -5.2322

JOB |

Energies

Energy Value Units
SCF Done: -839.807599579 Eh
Zero-point correction 0.233003 Eh
Thermal correction to Energy 0.250201 Eh
Thermal correction to Enthalpy 0.251146 Eh
Thermal correction to Gibbs Free Energy 0.185603 Eh
Sum of electronic and zero-point Energies -839.574596 Eh
Sum of electronic and thermal Energies -839.557398 Eh
Sum of electronic and thermal Enthalpies -839.556454 Eh
Sum of electronic and thermal Free Energies -839.621997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7157 2.6874 -0.1595 7.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7193 -84.1990 -100.1805 -7.8870 2.8790 -7.4236

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