GENERAL INFO

Title: 000287671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O7
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: -1146.88450763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2963 0.3801 2.7932 2.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0476 -123.2132 -130.7563 -1.8433 -11.9702 2.0727

JOB |

Energies

Energy Value Units
SCF Done: -1146.88451269 Eh
Zero-point correction 0.338023 Eh
Thermal correction to Energy 0.362251 Eh
Thermal correction to Enthalpy 0.363195 Eh
Thermal correction to Gibbs Free Energy 0.278679 Eh
Sum of electronic and zero-point Energies -1146.546489 Eh
Sum of electronic and thermal Energies -1146.522262 Eh
Sum of electronic and thermal Enthalpies -1146.521317 Eh
Sum of electronic and thermal Free Energies -1146.605833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1915 0.0166 2.8280 2.8346

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7130 -124.0421 -131.3788 1.5816 -10.5173 6.5033

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