GENERAL INFO

Title: 000298252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O9
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: -1181.79882034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6327 -1.8119 0.5808 2.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3749 -123.8454 -144.1850 4.4029 -10.1756 5.6072

JOB |

Energies

Energy Value Units
SCF Done: -1181.79880572 Eh
Zero-point correction 0.301227 Eh
Thermal correction to Energy 0.326310 Eh
Thermal correction to Enthalpy 0.327255 Eh
Thermal correction to Gibbs Free Energy 0.241173 Eh
Sum of electronic and zero-point Energies -1181.497579 Eh
Sum of electronic and thermal Energies -1181.472495 Eh
Sum of electronic and thermal Enthalpies -1181.471551 Eh
Sum of electronic and thermal Free Energies -1181.557633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4077 1.2899 1.6260 2.5079

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3061 -126.6291 -141.4055 -1.0812 11.0511 9.1469

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