GENERAL INFO

Title: 000148386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 O 6
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: -1071.74583860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3827 -0.0478 -4.0420 4.6923

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6966 -119.3116 -138.5274 1.0770 4.2734 -6.3213

JOB |

Energies

Energy Value Units
SCF Done: -1071.74581578 Eh
Zero-point correction 0.334054 Eh
Thermal correction to Energy 0.357217 Eh
Thermal correction to Enthalpy 0.358161 Eh
Thermal correction to Gibbs Free Energy 0.276323 Eh
Sum of electronic and zero-point Energies -1071.411761 Eh
Sum of electronic and thermal Energies -1071.388599 Eh
Sum of electronic and thermal Enthalpies -1071.387655 Eh
Sum of electronic and thermal Free Energies -1071.469493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4803 -0.2059 -3.9781 4.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0136 -118.5199 -139.7457 1.0506 -4.3577 5.2032

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