GENERAL INFO

Title: 000123187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 10
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: -1369.90671142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2601 -3.9637 -0.9628 4.2692

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3757 -113.1391 -157.3052 -7.9629 15.8321 -2.9797

JOB |

Energies

Energy Value Units
SCF Done: -1369.90673220 Eh
Zero-point correction 0.301570 Eh
Thermal correction to Energy 0.330181 Eh
Thermal correction to Enthalpy 0.331126 Eh
Thermal correction to Gibbs Free Energy 0.239666 Eh
Sum of electronic and zero-point Energies -1369.605162 Eh
Sum of electronic and thermal Energies -1369.576551 Eh
Sum of electronic and thermal Enthalpies -1369.575607 Eh
Sum of electronic and thermal Free Energies -1369.667066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0649 4.0229 -0.9536 4.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0168 -113.6347 -157.8583 -8.6648 -15.4404 2.0347

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