GENERAL INFO

Title: 000213713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22O7
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1300.22393175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9281 2.0392 -0.0142 2.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5001 -143.0840 -154.7891 13.2077 0.4102 14.8645

JOB |

Energies

Energy Value Units
SCF Done: -1300.22395950 Eh
Zero-point correction 0.381529 Eh
Thermal correction to Energy 0.409472 Eh
Thermal correction to Enthalpy 0.410416 Eh
Thermal correction to Gibbs Free Energy 0.320500 Eh
Sum of electronic and zero-point Energies -1299.842430 Eh
Sum of electronic and thermal Energies -1299.814487 Eh
Sum of electronic and thermal Enthalpies -1299.813543 Eh
Sum of electronic and thermal Free Energies -1299.903460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6823 -2.1335 -0.0389 2.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4816 -140.4750 -154.9878 12.3885 1.3893 -14.8343

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