GENERAL INFO

Title: 000247352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO2
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: -820.459942273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9886 4.0056 0.4421 4.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7627 -98.2760 -109.3696 -1.7065 1.8232 3.9952

JOB |

Energies

Energy Value Units
SCF Done: -820.459949021 Eh
Zero-point correction 0.226293 Eh
Thermal correction to Energy 0.241140 Eh
Thermal correction to Enthalpy 0.242084 Eh
Thermal correction to Gibbs Free Energy 0.183832 Eh
Sum of electronic and zero-point Energies -820.233656 Eh
Sum of electronic and thermal Energies -820.218809 Eh
Sum of electronic and thermal Enthalpies -820.217865 Eh
Sum of electronic and thermal Free Energies -820.276117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6249 -4.0984 -0.1614 4.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2786 -97.0650 -110.4367 -1.4461 -1.1644 -2.3785

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