GENERAL INFO

Title: 000114700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -1373.39941666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5958 4.2065 0.4670 7.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3549 -148.9333 -149.6713 15.0752 26.1116 -5.2569

JOB |

Energies

Energy Value Units
SCF Done: -1373.39934609 Eh
Zero-point correction 0.372133 Eh
Thermal correction to Energy 0.399001 Eh
Thermal correction to Enthalpy 0.399945 Eh
Thermal correction to Gibbs Free Energy 0.312997 Eh
Sum of electronic and zero-point Energies -1373.027213 Eh
Sum of electronic and thermal Energies -1373.000346 Eh
Sum of electronic and thermal Enthalpies -1372.999401 Eh
Sum of electronic and thermal Free Energies -1373.086349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3941 2.6753 3.6575 7.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0998 -144.2480 -156.8120 -7.4000 29.5215 0.0364

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