GENERAL INFO

Title: 000104825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1181.32918115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1520 -7.9594 1.6889 8.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8773 -137.7842 -137.6918 37.6277 9.5777 0.7215

JOB |

Energies

Energy Value Units
SCF Done: -1181.32917016 Eh
Zero-point correction 0.280947 Eh
Thermal correction to Energy 0.300875 Eh
Thermal correction to Enthalpy 0.301819 Eh
Thermal correction to Gibbs Free Energy 0.232473 Eh
Sum of electronic and zero-point Energies -1181.048223 Eh
Sum of electronic and thermal Energies -1181.028295 Eh
Sum of electronic and thermal Enthalpies -1181.027351 Eh
Sum of electronic and thermal Free Energies -1181.096697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5595 7.9487 -1.3864 8.2180

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8187 -133.7746 -138.2188 -35.8976 -11.2525 0.7775

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