GENERAL INFO

Title: 000133324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68426
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: -1106.15753532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3041 2.8929 1.4127 3.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6977 -142.3918 -129.4398 -1.5753 3.9582 1.9226

JOB |

Energies

Energy Value Units
SCF Done: -1106.15753810 Eh
Zero-point correction 0.276349 Eh
Thermal correction to Energy 0.295320 Eh
Thermal correction to Enthalpy 0.296264 Eh
Thermal correction to Gibbs Free Energy 0.227822 Eh
Sum of electronic and zero-point Energies -1105.881189 Eh
Sum of electronic and thermal Energies -1105.862218 Eh
Sum of electronic and thermal Enthalpies -1105.861274 Eh
Sum of electronic and thermal Free Energies -1105.929716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2683 -3.2069 0.4174 3.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6555 -139.9033 -131.8103 -1.1770 -4.7666 -5.2779

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