GENERAL INFO

Title: 000254256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10O4
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: -953.490770722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8854 -0.4494 0.8367 8.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9132 -118.5882 -115.6689 -8.8431 14.4576 -5.6691

JOB |

Energies

Energy Value Units
SCF Done: -953.490823016 Eh
Zero-point correction 0.222053 Eh
Thermal correction to Energy 0.238704 Eh
Thermal correction to Enthalpy 0.239648 Eh
Thermal correction to Gibbs Free Energy 0.175473 Eh
Sum of electronic and zero-point Energies -953.268770 Eh
Sum of electronic and thermal Energies -953.252119 Eh
Sum of electronic and thermal Enthalpies -953.251175 Eh
Sum of electronic and thermal Free Energies -953.315350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9028 -0.7747 0.0032 8.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5825 -110.6718 -122.9367 16.4018 -0.0009 0.0037

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