GENERAL INFO

Title: 000244387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149268
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: -1146.56181982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1595 -2.2357 -1.3030 2.8356

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5353 -148.1593 -129.0818 -4.4378 11.3422 2.3877

JOB |

Energies

Energy Value Units
SCF Done: -1146.56179055 Eh
Zero-point correction 0.322126 Eh
Thermal correction to Energy 0.345660 Eh
Thermal correction to Enthalpy 0.346605 Eh
Thermal correction to Gibbs Free Energy 0.266564 Eh
Sum of electronic and zero-point Energies -1146.239665 Eh
Sum of electronic and thermal Energies -1146.216130 Eh
Sum of electronic and thermal Enthalpies -1146.215186 Eh
Sum of electronic and thermal Free Energies -1146.295226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2731 -2.2825 -1.1014 2.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9082 -148.1503 -129.3876 -1.7800 11.9312 4.1243

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