GENERAL INFO

Title: 000188977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -956.296269706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3110 -0.9805 -0.6519 1.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9684 -133.6617 -110.0230 -3.0783 0.2393 0.7004

JOB |

Energies

Energy Value Units
SCF Done: -956.296288163 Eh
Zero-point correction 0.296825 Eh
Thermal correction to Energy 0.315804 Eh
Thermal correction to Enthalpy 0.316748 Eh
Thermal correction to Gibbs Free Energy 0.246660 Eh
Sum of electronic and zero-point Energies -955.999463 Eh
Sum of electronic and thermal Energies -955.980484 Eh
Sum of electronic and thermal Enthalpies -955.979540 Eh
Sum of electronic and thermal Free Energies -956.049628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3501 1.1049 -0.3740 1.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4069 -130.4116 -111.8206 -6.4758 -4.2200 -6.3762

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