GENERAL INFO

Title: 000262536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168345
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: -822.814681923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3093 3.4524 0.4200 3.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9597 -107.8601 -119.3133 -23.3964 -2.0582 0.9926

JOB |

Energies

Energy Value Units
SCF Done: -822.814677914 Eh
Zero-point correction 0.268549 Eh
Thermal correction to Energy 0.286024 Eh
Thermal correction to Enthalpy 0.286969 Eh
Thermal correction to Gibbs Free Energy 0.221335 Eh
Sum of electronic and zero-point Energies -822.546129 Eh
Sum of electronic and thermal Energies -822.528654 Eh
Sum of electronic and thermal Enthalpies -822.527709 Eh
Sum of electronic and thermal Free Energies -822.593343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3448 -3.4744 0.0384 3.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4382 -108.4572 -119.3892 -23.0056 -0.2474 -0.0318

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