GENERAL INFO

Title: 000265718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166418
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: -1146.57880754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2583 3.4064 -1.3881 3.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0347 -148.7253 -135.8750 -0.0204 -0.6822 10.6212

JOB |

Energies

Energy Value Units
SCF Done: -1146.57882282 Eh
Zero-point correction 0.322706 Eh
Thermal correction to Energy 0.345421 Eh
Thermal correction to Enthalpy 0.346366 Eh
Thermal correction to Gibbs Free Energy 0.271542 Eh
Sum of electronic and zero-point Energies -1146.256117 Eh
Sum of electronic and thermal Energies -1146.233401 Eh
Sum of electronic and thermal Enthalpies -1146.232457 Eh
Sum of electronic and thermal Free Energies -1146.307281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3732 -3.4019 -1.2872 3.8879

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1499 -149.0523 -135.2168 -1.8284 0.2475 -10.1243

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