GENERAL INFO

Title: 000157181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1560.17681357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1352 7.0473 1.3501 7.4864

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0828 -214.8499 -171.1930 -3.7752 4.8549 -3.0009

JOB |

Energies

Energy Value Units
SCF Done: -1560.17687592 Eh
Zero-point correction 0.335578 Eh
Thermal correction to Energy 0.362854 Eh
Thermal correction to Enthalpy 0.363799 Eh
Thermal correction to Gibbs Free Energy 0.274235 Eh
Sum of electronic and zero-point Energies -1559.841297 Eh
Sum of electronic and thermal Energies -1559.814022 Eh
Sum of electronic and thermal Enthalpies -1559.813077 Eh
Sum of electronic and thermal Free Energies -1559.902641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7269 -6.7130 1.8844 7.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7220 -215.1359 -171.8126 1.4147 -5.8259 6.7616

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