GENERAL INFO

Title: 000284604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22O8
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: -1299.28769914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7848 1.1549 3.3206 3.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7085 -151.5471 -155.8532 8.7634 -1.7637 5.4392

JOB |

Energies

Energy Value Units
SCF Done: -1299.28777187 Eh
Zero-point correction 0.370783 Eh
Thermal correction to Energy 0.397745 Eh
Thermal correction to Enthalpy 0.398690 Eh
Thermal correction to Gibbs Free Energy 0.312698 Eh
Sum of electronic and zero-point Energies -1298.916989 Eh
Sum of electronic and thermal Energies -1298.890027 Eh
Sum of electronic and thermal Enthalpies -1298.889082 Eh
Sum of electronic and thermal Free Energies -1298.975073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2516 -2.8008 2.7636 3.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0875 -133.3615 -157.4225 -17.2591 -6.7890 -0.2170

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