GENERAL INFO

Title: 000272805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO3
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: -896.804137519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3430 1.7166 1.1557 2.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5762 -110.0414 -118.6823 0.5294 0.4480 -8.2553

JOB |

Energies

Energy Value Units
SCF Done: -896.804157185 Eh
Zero-point correction 0.252571 Eh
Thermal correction to Energy 0.268954 Eh
Thermal correction to Enthalpy 0.269898 Eh
Thermal correction to Gibbs Free Energy 0.205079 Eh
Sum of electronic and zero-point Energies -896.551586 Eh
Sum of electronic and thermal Energies -896.535203 Eh
Sum of electronic and thermal Enthalpies -896.534259 Eh
Sum of electronic and thermal Free Energies -896.599079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2933 1.8546 0.9349 2.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6303 -112.2247 -116.3265 1.0345 0.8558 -9.0167

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