GENERAL INFO

Title: 000134151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -1259.04595819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7055 5.4615 -2.2377 7.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4387 -127.8893 -137.8832 -3.7064 0.6320 3.9797

JOB |

Energies

Energy Value Units
SCF Done: -1259.04586019 Eh
Zero-point correction 0.339916 Eh
Thermal correction to Energy 0.364538 Eh
Thermal correction to Enthalpy 0.365482 Eh
Thermal correction to Gibbs Free Energy 0.283132 Eh
Sum of electronic and zero-point Energies -1258.705944 Eh
Sum of electronic and thermal Energies -1258.681323 Eh
Sum of electronic and thermal Enthalpies -1258.680378 Eh
Sum of electronic and thermal Free Energies -1258.762728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1666 -5.5530 2.9639 7.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1519 -126.8200 -138.7026 0.4864 -0.0040 2.8572

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