GENERAL INFO

Title: 000246441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O8
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: -1223.22014246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -0.0012 4.3859 4.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5698 -140.6900 -150.7592 9.4991 0.0208 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1223.22014094 Eh
Zero-point correction 0.364847 Eh
Thermal correction to Energy 0.391471 Eh
Thermal correction to Enthalpy 0.392415 Eh
Thermal correction to Gibbs Free Energy 0.302372 Eh
Sum of electronic and zero-point Energies -1222.855294 Eh
Sum of electronic and thermal Energies -1222.828670 Eh
Sum of electronic and thermal Enthalpies -1222.827726 Eh
Sum of electronic and thermal Free Energies -1222.917769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0004 -4.3858 4.3858

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8851 -140.3749 -150.2729 -10.0910 -0.0023 -0.0025

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