GENERAL INFO

Title: 000081892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1033.61432561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4029 0.7793 -2.3855 2.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8230 -123.0195 -124.7679 -6.8781 -11.1254 -7.5808

JOB |

Energies

Energy Value Units
SCF Done: -1033.61432858 Eh
Zero-point correction 0.322973 Eh
Thermal correction to Energy 0.347229 Eh
Thermal correction to Enthalpy 0.348173 Eh
Thermal correction to Gibbs Free Energy 0.262947 Eh
Sum of electronic and zero-point Energies -1033.291355 Eh
Sum of electronic and thermal Energies -1033.267099 Eh
Sum of electronic and thermal Enthalpies -1033.266155 Eh
Sum of electronic and thermal Free Energies -1033.351382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4865 0.4969 2.4097 2.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1973 -125.3874 -124.5408 5.8811 -9.9703 8.8262

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