GENERAL INFO

Title: 000107880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1106.11987439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2088 -0.1590 -0.6255 3.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3252 -119.5180 -134.5513 -3.2824 -14.4944 -0.5555

JOB |

Energies

Energy Value Units
SCF Done: -1106.11986463 Eh
Zero-point correction 0.275768 Eh
Thermal correction to Energy 0.294711 Eh
Thermal correction to Enthalpy 0.295655 Eh
Thermal correction to Gibbs Free Energy 0.228252 Eh
Sum of electronic and zero-point Energies -1105.844097 Eh
Sum of electronic and thermal Energies -1105.825154 Eh
Sum of electronic and thermal Enthalpies -1105.824210 Eh
Sum of electronic and thermal Free Energies -1105.891613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2122 0.2174 0.5895 3.2731

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2795 -119.4305 -134.8332 3.6052 14.1909 -0.5989

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