GENERAL INFO

Title: 000087301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109330
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: -1257.89645422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1213 0.1654 1.5433 1.9148

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3535 -130.1635 -153.6999 7.8353 -6.1446 -3.1393

JOB |

Energies

Energy Value Units
SCF Done: -1257.89642283 Eh
Zero-point correction 0.318872 Eh
Thermal correction to Energy 0.343707 Eh
Thermal correction to Enthalpy 0.344651 Eh
Thermal correction to Gibbs Free Energy 0.261815 Eh
Sum of electronic and zero-point Energies -1257.577551 Eh
Sum of electronic and thermal Energies -1257.552716 Eh
Sum of electronic and thermal Enthalpies -1257.551772 Eh
Sum of electronic and thermal Free Energies -1257.634608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0933 0.7215 -1.3969 1.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8227 -135.6551 -147.7589 -4.5159 -8.5430 10.7752

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