GENERAL INFO

Title: 000121743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -952.758620191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3718 3.1969 1.1906 3.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1200 -99.8389 -109.3436 2.9426 -15.2667 -6.0096

JOB |

Energies

Energy Value Units
SCF Done: -952.758593054 Eh
Zero-point correction 0.226979 Eh
Thermal correction to Energy 0.245496 Eh
Thermal correction to Enthalpy 0.246440 Eh
Thermal correction to Gibbs Free Energy 0.175243 Eh
Sum of electronic and zero-point Energies -952.531614 Eh
Sum of electronic and thermal Energies -952.513097 Eh
Sum of electronic and thermal Enthalpies -952.512153 Eh
Sum of electronic and thermal Free Energies -952.583350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1491 3.3158 -1.0980 3.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4396 -100.1214 -110.2001 -2.5723 -15.5205 4.7753

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