GENERAL INFO

Title: 000245808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152149
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: -822.861243279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9408 -6.3001 0.1553 7.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9255 -106.7256 -115.0323 3.4013 -10.0048 0.2610

JOB |

Energies

Energy Value Units
SCF Done: -822.861240311 Eh
Zero-point correction 0.267964 Eh
Thermal correction to Energy 0.284779 Eh
Thermal correction to Enthalpy 0.285723 Eh
Thermal correction to Gibbs Free Energy 0.222020 Eh
Sum of electronic and zero-point Energies -822.593276 Eh
Sum of electronic and thermal Energies -822.576461 Eh
Sum of electronic and thermal Enthalpies -822.575517 Eh
Sum of electronic and thermal Free Energies -822.639220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9181 6.3103 -0.2717 7.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3329 -106.7938 -115.0629 -2.8347 10.0675 0.0385

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