GENERAL INFO

Title: 000071950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1255.28974452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0184 -8.3612 0.7973 8.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1632 -155.1160 -140.8474 -0.0046 -0.0091 1.5099

JOB |

Energies

Energy Value Units
SCF Done: -1255.28974388 Eh
Zero-point correction 0.259256 Eh
Thermal correction to Energy 0.281563 Eh
Thermal correction to Enthalpy 0.282507 Eh
Thermal correction to Gibbs Free Energy 0.205713 Eh
Sum of electronic and zero-point Energies -1255.030487 Eh
Sum of electronic and thermal Energies -1255.008181 Eh
Sum of electronic and thermal Enthalpies -1255.007237 Eh
Sum of electronic and thermal Free Energies -1255.084031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 8.3622 -0.7881 8.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1634 -157.1291 -140.8385 0.0016 0.0053 1.5596

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