GENERAL INFO

Title: 000256815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO
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: -747.691274867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9836 -3.7214 -2.3998 4.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6352 -114.6132 -98.8737 0.6291 0.4052 0.0650

JOB |

Energies

Energy Value Units
SCF Done: -747.691314048 Eh
Zero-point correction 0.267926 Eh
Thermal correction to Energy 0.282565 Eh
Thermal correction to Enthalpy 0.283509 Eh
Thermal correction to Gibbs Free Energy 0.225424 Eh
Sum of electronic and zero-point Energies -747.423388 Eh
Sum of electronic and thermal Energies -747.408750 Eh
Sum of electronic and thermal Enthalpies -747.407805 Eh
Sum of electronic and thermal Free Energies -747.465890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8078 -3.6072 2.0723 4.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7071 -113.0001 -99.1663 -4.4892 -0.2221 -1.4827

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