GENERAL INFO

Title: 000269309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163722
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: -1146.61832039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3937 2.1906 -0.4089 2.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5570 -126.5066 -143.5143 -0.0766 2.7349 0.5038

JOB |

Energies

Energy Value Units
SCF Done: -1146.61829723 Eh
Zero-point correction 0.323148 Eh
Thermal correction to Energy 0.346636 Eh
Thermal correction to Enthalpy 0.347580 Eh
Thermal correction to Gibbs Free Energy 0.266602 Eh
Sum of electronic and zero-point Energies -1146.295150 Eh
Sum of electronic and thermal Energies -1146.271661 Eh
Sum of electronic and thermal Enthalpies -1146.270717 Eh
Sum of electronic and thermal Free Energies -1146.351695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6591 2.1567 0.1843 2.2626

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2706 -126.3716 -143.7181 -0.1569 0.4472 -1.8293

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