GENERAL INFO

Title: 000097336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1181.81484175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0795 0.2026 -0.2697 2.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3801 -139.6552 -120.0353 -0.4793 19.2098 -4.4749

JOB |

Energies

Energy Value Units
SCF Done: -1181.81472726 Eh
Zero-point correction 0.304158 Eh
Thermal correction to Energy 0.328938 Eh
Thermal correction to Enthalpy 0.329882 Eh
Thermal correction to Gibbs Free Energy 0.244466 Eh
Sum of electronic and zero-point Energies -1181.510569 Eh
Sum of electronic and thermal Energies -1181.485790 Eh
Sum of electronic and thermal Enthalpies -1181.484845 Eh
Sum of electronic and thermal Free Energies -1181.570261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1001 0.1172 -0.1300 2.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6125 -139.4489 -126.8046 -6.2054 -17.8864 1.1055

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