GENERAL INFO

Title: 000299487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188031
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: -1146.61127545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0652 -3.8591 1.3492 7.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5411 -131.1404 -129.6917 7.0992 3.4956 -0.5594

JOB |

Energies

Energy Value Units
SCF Done: -1146.61130447 Eh
Zero-point correction 0.322152 Eh
Thermal correction to Energy 0.346511 Eh
Thermal correction to Enthalpy 0.347455 Eh
Thermal correction to Gibbs Free Energy 0.266401 Eh
Sum of electronic and zero-point Energies -1146.289152 Eh
Sum of electronic and thermal Energies -1146.264794 Eh
Sum of electronic and thermal Enthalpies -1146.263849 Eh
Sum of electronic and thermal Free Energies -1146.344904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1193 3.2963 -2.2788 7.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2583 -130.1816 -129.7105 -7.0108 -1.7686 -0.0039

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