GENERAL INFO

Title: 000147386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1335.88482522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4637 -2.5549 2.4832 3.8518

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9133 -148.9715 -162.9538 7.8989 0.7978 -0.2606

JOB |

Energies

Energy Value Units
SCF Done: -1335.88483443 Eh
Zero-point correction 0.343660 Eh
Thermal correction to Energy 0.369826 Eh
Thermal correction to Enthalpy 0.370771 Eh
Thermal correction to Gibbs Free Energy 0.285687 Eh
Sum of electronic and zero-point Energies -1335.541175 Eh
Sum of electronic and thermal Energies -1335.515008 Eh
Sum of electronic and thermal Enthalpies -1335.514064 Eh
Sum of electronic and thermal Free Energies -1335.599148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2303 2.8130 2.3244 3.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1116 -149.8017 -162.8585 8.0879 -1.5502 -0.7733

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