GENERAL INFO

Title: 000196817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1409.13301840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8335 -5.9349 1.5199 6.1828

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0425 -165.3599 -163.8232 -9.9100 35.1598 14.1077

JOB |

Energies

Energy Value Units
SCF Done: -1409.13295240 Eh
Zero-point correction 0.335590 Eh
Thermal correction to Energy 0.361081 Eh
Thermal correction to Enthalpy 0.362025 Eh
Thermal correction to Gibbs Free Energy 0.277915 Eh
Sum of electronic and zero-point Energies -1408.797362 Eh
Sum of electronic and thermal Energies -1408.771871 Eh
Sum of electronic and thermal Enthalpies -1408.770927 Eh
Sum of electronic and thermal Free Energies -1408.855037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3521 -6.1099 0.8799 6.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5383 -171.7972 -159.7505 23.1796 29.7663 -9.0702

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