GENERAL INFO

Title: 000234108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138243
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: -822.769970093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8629 3.8726 -0.1897 3.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3125 -121.3198 -107.3542 -7.3887 -4.3213 -15.2685

JOB |

Energies

Energy Value Units
SCF Done: -822.769934137 Eh
Zero-point correction 0.266986 Eh
Thermal correction to Energy 0.284723 Eh
Thermal correction to Enthalpy 0.285668 Eh
Thermal correction to Gibbs Free Energy 0.219023 Eh
Sum of electronic and zero-point Energies -822.502948 Eh
Sum of electronic and thermal Energies -822.485211 Eh
Sum of electronic and thermal Enthalpies -822.484267 Eh
Sum of electronic and thermal Free Energies -822.550911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8667 -3.8421 -0.5173 3.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9435 -124.9896 -104.9880 -7.0608 2.7884 13.5851

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