GENERAL INFO

Title: 000224685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO3
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: -934.817896467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2109 0.8849 0.4754 2.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0734 -119.7045 -124.1633 -8.2182 -5.6971 4.0663

JOB |

Energies

Energy Value Units
SCF Done: -934.817937392 Eh
Zero-point correction 0.256493 Eh
Thermal correction to Energy 0.273964 Eh
Thermal correction to Enthalpy 0.274909 Eh
Thermal correction to Gibbs Free Energy 0.209699 Eh
Sum of electronic and zero-point Energies -934.561445 Eh
Sum of electronic and thermal Energies -934.543973 Eh
Sum of electronic and thermal Enthalpies -934.543029 Eh
Sum of electronic and thermal Free Energies -934.608238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2253 0.9710 0.0094 2.4279

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7736 -116.7469 -126.5841 10.4160 0.0012 -0.0438

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