GENERAL INFO

Title: 000244700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149026
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: -934.814646301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5377 -4.1673 -0.0418 4.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4860 -114.0332 -126.5910 -10.1898 0.6299 0.2596

JOB |

Energies

Energy Value Units
SCF Done: -934.814671157 Eh
Zero-point correction 0.256457 Eh
Thermal correction to Energy 0.273926 Eh
Thermal correction to Enthalpy 0.274870 Eh
Thermal correction to Gibbs Free Energy 0.209833 Eh
Sum of electronic and zero-point Energies -934.558214 Eh
Sum of electronic and thermal Energies -934.540745 Eh
Sum of electronic and thermal Enthalpies -934.539801 Eh
Sum of electronic and thermal Free Energies -934.604838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8905 3.9314 -0.0037 4.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8558 -115.0705 -126.6108 -6.8528 -0.0121 0.0082

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