GENERAL INFO

Title: 000195147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1105.04034433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8161 2.6117 -1.5915 3.1654

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6206 -121.3830 -134.0234 -4.9814 -6.2604 -6.3996

JOB |

Energies

Energy Value Units
SCF Done: -1105.04034674 Eh
Zero-point correction 0.251509 Eh
Thermal correction to Energy 0.271148 Eh
Thermal correction to Enthalpy 0.272092 Eh
Thermal correction to Gibbs Free Energy 0.203183 Eh
Sum of electronic and zero-point Energies -1104.788838 Eh
Sum of electronic and thermal Energies -1104.769199 Eh
Sum of electronic and thermal Enthalpies -1104.768255 Eh
Sum of electronic and thermal Free Energies -1104.837164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8606 -2.6706 1.4649 3.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5414 -120.9947 -134.4167 5.0798 6.3563 -5.7932

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