GENERAL INFO

Title: 000195786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1031.05179821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1974 1.4842 -0.4142 2.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1280 -119.0198 -129.7840 -5.7160 -0.7929 1.9979

JOB |

Energies

Energy Value Units
SCF Done: -1031.05181096 Eh
Zero-point correction 0.270121 Eh
Thermal correction to Energy 0.289575 Eh
Thermal correction to Enthalpy 0.290519 Eh
Thermal correction to Gibbs Free Energy 0.222157 Eh
Sum of electronic and zero-point Energies -1030.781690 Eh
Sum of electronic and thermal Energies -1030.762236 Eh
Sum of electronic and thermal Enthalpies -1030.761292 Eh
Sum of electronic and thermal Free Energies -1030.829654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2932 -1.3369 -0.3966 2.6839

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7492 -118.0380 -129.7563 -6.1152 0.6298 -1.9271

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