GENERAL INFO

Title: 000101799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 7
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: -1030.24543445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9922 -1.9045 5.3459 6.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9833 -130.7980 -116.6010 3.1026 -8.0763 4.6571

JOB |

Energies

Energy Value Units
SCF Done: -1030.24546816 Eh
Zero-point correction 0.277065 Eh
Thermal correction to Energy 0.296807 Eh
Thermal correction to Enthalpy 0.297752 Eh
Thermal correction to Gibbs Free Energy 0.227764 Eh
Sum of electronic and zero-point Energies -1029.968403 Eh
Sum of electronic and thermal Energies -1029.948661 Eh
Sum of electronic and thermal Enthalpies -1029.947717 Eh
Sum of electronic and thermal Free Energies -1030.017705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7193 -4.9884 3.0705 6.9386

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3736 -130.7663 -117.1102 6.0021 -6.0848 -4.8214

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