GENERAL INFO

Title: 000156187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 O 6
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: -1147.79358686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5060 -1.8347 -0.1611 2.3791

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4858 -130.3016 -138.0032 7.3870 13.3129 0.3790

JOB |

Energies

Energy Value Units
SCF Done: -1147.79357853 Eh
Zero-point correction 0.345472 Eh
Thermal correction to Energy 0.369092 Eh
Thermal correction to Enthalpy 0.370037 Eh
Thermal correction to Gibbs Free Energy 0.289915 Eh
Sum of electronic and zero-point Energies -1147.448106 Eh
Sum of electronic and thermal Energies -1147.424486 Eh
Sum of electronic and thermal Enthalpies -1147.423542 Eh
Sum of electronic and thermal Free Energies -1147.503663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2320 2.0345 0.0291 2.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0552 -133.2261 -137.9397 9.3760 -12.2655 2.0365

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