GENERAL INFO

Title: 000212883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18O6
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: -956.321844179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2522 2.4850 -1.0627 3.5181

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3288 -123.4911 -111.9924 -2.9484 2.5959 11.8597

JOB |

Energies

Energy Value Units
SCF Done: -956.321928403 Eh
Zero-point correction 0.296530 Eh
Thermal correction to Energy 0.315773 Eh
Thermal correction to Enthalpy 0.316717 Eh
Thermal correction to Gibbs Free Energy 0.248051 Eh
Sum of electronic and zero-point Energies -956.025398 Eh
Sum of electronic and thermal Energies -956.006155 Eh
Sum of electronic and thermal Enthalpies -956.005211 Eh
Sum of electronic and thermal Free Energies -956.073877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1938 -2.6127 -0.8576 3.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5732 -124.8896 -110.5284 -2.1886 -2.1841 -11.1128

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