GENERAL INFO

Title: 000188308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1028.86027545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3991 -2.6544 -2.4970 3.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8820 -140.5715 -110.9041 -4.5653 1.7079 3.6560

JOB |

Energies

Energy Value Units
SCF Done: -1028.86023942 Eh
Zero-point correction 0.240147 Eh
Thermal correction to Energy 0.258383 Eh
Thermal correction to Enthalpy 0.259327 Eh
Thermal correction to Gibbs Free Energy 0.192604 Eh
Sum of electronic and zero-point Energies -1028.620092 Eh
Sum of electronic and thermal Energies -1028.601857 Eh
Sum of electronic and thermal Enthalpies -1028.600913 Eh
Sum of electronic and thermal Free Energies -1028.667635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4169 -2.9417 -2.1386 3.9032

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9694 -139.3130 -112.2930 -3.6174 2.2360 7.3695

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