GENERAL INFO

Title: 000146437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 18 O 7
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: -1373.94233433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2805 0.1021 -1.7447 1.7700

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0757 -139.7141 -160.5952 28.2747 12.9073 1.4660

JOB |

Energies

Energy Value Units
SCF Done: -1373.94230252 Eh
Zero-point correction 0.351159 Eh
Thermal correction to Energy 0.376523 Eh
Thermal correction to Enthalpy 0.377467 Eh
Thermal correction to Gibbs Free Energy 0.292363 Eh
Sum of electronic and zero-point Energies -1373.591143 Eh
Sum of electronic and thermal Energies -1373.565780 Eh
Sum of electronic and thermal Enthalpies -1373.564836 Eh
Sum of electronic and thermal Free Energies -1373.649940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2597 -0.0155 1.7513 1.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5275 -137.9250 -160.4778 -28.4601 10.9526 0.1352

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