GENERAL INFO

Title: 000231320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO2
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: -822.891474238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0494 0.0585 1.0168 4.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9573 -113.2119 -113.8634 -0.2663 -2.6370 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -822.891465364 Eh
Zero-point correction 0.271744 Eh
Thermal correction to Energy 0.287773 Eh
Thermal correction to Enthalpy 0.288718 Eh
Thermal correction to Gibbs Free Energy 0.227656 Eh
Sum of electronic and zero-point Energies -822.619722 Eh
Sum of electronic and thermal Energies -822.603692 Eh
Sum of electronic and thermal Enthalpies -822.602748 Eh
Sum of electronic and thermal Free Energies -822.663809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0436 0.0024 1.0413 4.1756

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2423 -113.2144 -113.8279 -0.0030 -3.0010 -0.0097

Report data Creative Commons License
This HTML file Creative Commons License