GENERAL INFO

Title: 000156237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 O 9
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -1487.44971690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7424 -1.7425 -2.6934 3.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4876 -171.6573 -173.9346 -0.0859 13.7995 -2.6434

JOB |

Energies

Energy Value Units
SCF Done: -1487.44979828 Eh
Zero-point correction 0.376208 Eh
Thermal correction to Energy 0.403709 Eh
Thermal correction to Enthalpy 0.404653 Eh
Thermal correction to Gibbs Free Energy 0.316419 Eh
Sum of electronic and zero-point Energies -1487.073590 Eh
Sum of electronic and thermal Energies -1487.046090 Eh
Sum of electronic and thermal Enthalpies -1487.045145 Eh
Sum of electronic and thermal Free Energies -1487.133379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5052 1.3239 2.9715 3.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7439 -171.0226 -171.8820 1.8759 -15.0100 -1.9274

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