GENERAL INFO

Title: 000008879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -993.355186219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.7731 -0.0004 1.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6130 -124.8326 -105.4422 0.0007 0.8824 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -993.355184597 Eh
Zero-point correction 0.289735 Eh
Thermal correction to Energy 0.312462 Eh
Thermal correction to Enthalpy 0.313406 Eh
Thermal correction to Gibbs Free Energy 0.229768 Eh
Sum of electronic and zero-point Energies -993.065450 Eh
Sum of electronic and thermal Energies -993.042723 Eh
Sum of electronic and thermal Enthalpies -993.041779 Eh
Sum of electronic and thermal Free Energies -993.125417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7731 0.0003 1.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5976 -124.8117 -105.4577 0.0008 -0.5193 -0.0099

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