GENERAL INFO

Title: 000115145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 O 8
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: -1104.24364309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3821 -0.2495 1.5277 2.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7903 -123.0406 -122.4603 -7.7814 -0.9781 3.3350

JOB |

Energies

Energy Value Units
SCF Done: -1104.24361345 Eh
Zero-point correction 0.259718 Eh
Thermal correction to Energy 0.279416 Eh
Thermal correction to Enthalpy 0.280360 Eh
Thermal correction to Gibbs Free Energy 0.209318 Eh
Sum of electronic and zero-point Energies -1103.983895 Eh
Sum of electronic and thermal Energies -1103.964197 Eh
Sum of electronic and thermal Enthalpies -1103.963253 Eh
Sum of electronic and thermal Free Energies -1104.034295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3908 -0.5584 -1.4300 2.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9082 -123.9695 -121.1703 8.0217 -3.0182 -2.9806

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