GENERAL INFO

Title: 000220136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O5
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: -1031.05198718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4162 2.7714 2.9248 4.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9861 -134.9234 -128.7625 -13.4535 -6.2421 -2.2259

JOB |

Energies

Energy Value Units
SCF Done: -1031.05200364 Eh
Zero-point correction 0.267408 Eh
Thermal correction to Energy 0.286539 Eh
Thermal correction to Enthalpy 0.287483 Eh
Thermal correction to Gibbs Free Energy 0.216248 Eh
Sum of electronic and zero-point Energies -1030.784596 Eh
Sum of electronic and thermal Energies -1030.765465 Eh
Sum of electronic and thermal Enthalpies -1030.764521 Eh
Sum of electronic and thermal Free Energies -1030.835755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5735 -3.5603 1.7564 4.2704

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8804 -135.1645 -127.3476 -16.1291 1.8033 -1.2318

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