GENERAL INFO

Title: 000187486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 O 9
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: -1257.88918911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7568 -2.2860 0.5349 2.9323

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8690 -141.0073 -130.8969 0.6687 -11.2903 -1.0155

JOB |

Energies

Energy Value Units
SCF Done: -1257.88902984 Eh
Zero-point correction 0.319465 Eh
Thermal correction to Energy 0.343173 Eh
Thermal correction to Enthalpy 0.344117 Eh
Thermal correction to Gibbs Free Energy 0.260914 Eh
Sum of electronic and zero-point Energies -1257.569565 Eh
Sum of electronic and thermal Energies -1257.545857 Eh
Sum of electronic and thermal Enthalpies -1257.544913 Eh
Sum of electronic and thermal Free Energies -1257.628115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2145 -0.4089 -1.8779 2.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5233 -127.0408 -140.5344 11.3858 1.1376 1.9027

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