GENERAL INFO

Title: 000194004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 O 5
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: -1029.85359901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0076 1.2399 0.1050 3.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7829 -153.5947 -130.0190 -1.3599 0.2518 -1.7605

JOB |

Energies

Energy Value Units
SCF Done: -1029.85362737 Eh
Zero-point correction 0.246915 Eh
Thermal correction to Energy 0.265480 Eh
Thermal correction to Enthalpy 0.266425 Eh
Thermal correction to Gibbs Free Energy 0.199446 Eh
Sum of electronic and zero-point Energies -1029.606712 Eh
Sum of electronic and thermal Energies -1029.588147 Eh
Sum of electronic and thermal Enthalpies -1029.587203 Eh
Sum of electronic and thermal Free Energies -1029.654182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9929 -1.2790 0.0033 3.2548

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1547 -153.7326 -129.8929 0.4201 0.0081 -0.1563

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