GENERAL INFO

Title: 000283933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O10
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: -1371.09694955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.0020 -2.0686 2.0686

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1728 -140.1711 -156.9689 -6.8350 -0.0125 0.0163

JOB |

Energies

Energy Value Units
SCF Done: -1371.09703732 Eh
Zero-point correction 0.325449 Eh
Thermal correction to Energy 0.353511 Eh
Thermal correction to Enthalpy 0.354455 Eh
Thermal correction to Gibbs Free Energy 0.261355 Eh
Sum of electronic and zero-point Energies -1370.771589 Eh
Sum of electronic and thermal Energies -1370.743526 Eh
Sum of electronic and thermal Enthalpies -1370.742582 Eh
Sum of electronic and thermal Free Energies -1370.835682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.0013 -2.0681 2.0681

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6312 -119.7078 -155.8907 -4.0953 0.0091 0.0010

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