GENERAL INFO

Title: 000158249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 O 9
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: -1448.19666744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4084 -3.1622 -2.0030 5.0625

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1527 -157.2128 -176.4900 -15.1638 -8.1793 -1.2759

JOB |

Energies

Energy Value Units
SCF Done: -1448.19670931 Eh
Zero-point correction 0.349529 Eh
Thermal correction to Energy 0.374880 Eh
Thermal correction to Enthalpy 0.375824 Eh
Thermal correction to Gibbs Free Energy 0.294426 Eh
Sum of electronic and zero-point Energies -1447.847181 Eh
Sum of electronic and thermal Energies -1447.821829 Eh
Sum of electronic and thermal Enthalpies -1447.820885 Eh
Sum of electronic and thermal Free Energies -1447.902283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5334 2.6299 -2.4965 5.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0784 -158.7493 -172.6003 -11.3192 12.5719 -5.0879

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