GENERAL INFO

Title: 000253000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O6
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: -1146.58358924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7382 -5.4007 -0.3233 5.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1623 -137.9992 -143.5577 7.4743 0.4700 -0.1769

JOB |

Energies

Energy Value Units
SCF Done: -1146.58350897 Eh
Zero-point correction 0.321291 Eh
Thermal correction to Energy 0.344762 Eh
Thermal correction to Enthalpy 0.345706 Eh
Thermal correction to Gibbs Free Energy 0.266581 Eh
Sum of electronic and zero-point Energies -1146.262218 Eh
Sum of electronic and thermal Energies -1146.238747 Eh
Sum of electronic and thermal Enthalpies -1146.237803 Eh
Sum of electronic and thermal Free Energies -1146.316928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4956 -5.4182 0.4634 5.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6782 -139.5547 -143.2947 5.4327 0.6844 -1.3579

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