GENERAL INFO

Title: 000250400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2
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: -783.595807870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8560 1.2470 -0.0464 1.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1682 -90.8614 -106.8777 0.7257 -4.5736 4.4457

JOB |

Energies

Energy Value Units
SCF Done: -783.595805208 Eh
Zero-point correction 0.242864 Eh
Thermal correction to Energy 0.257764 Eh
Thermal correction to Enthalpy 0.258709 Eh
Thermal correction to Gibbs Free Energy 0.200164 Eh
Sum of electronic and zero-point Energies -783.352941 Eh
Sum of electronic and thermal Energies -783.338041 Eh
Sum of electronic and thermal Enthalpies -783.337097 Eh
Sum of electronic and thermal Free Energies -783.395641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1078 1.0303 -0.0238 1.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3606 -91.5343 -107.2701 -0.8815 -2.5860 -5.4448

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