GENERAL INFO

Title: 000125585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65926
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: -1106.15965904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6893 3.3570 -1.7593 4.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5491 -144.1175 -131.1332 3.7221 -0.9521 1.2867

JOB |

Energies

Energy Value Units
SCF Done: -1106.15964680 Eh
Zero-point correction 0.272405 Eh
Thermal correction to Energy 0.293757 Eh
Thermal correction to Enthalpy 0.294701 Eh
Thermal correction to Gibbs Free Energy 0.222588 Eh
Sum of electronic and zero-point Energies -1105.887241 Eh
Sum of electronic and thermal Energies -1105.865890 Eh
Sum of electronic and thermal Enthalpies -1105.864946 Eh
Sum of electronic and thermal Free Energies -1105.937059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6792 -3.3822 1.7204 4.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2852 -144.4478 -130.9002 -3.5912 0.3049 0.9870

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