GENERAL INFO

Title: 000261308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169259
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: -822.784813210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0431 2.3596 -0.0267 2.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3904 -103.0757 -112.5519 4.2347 -1.0156 -1.8131

JOB |

Energies

Energy Value Units
SCF Done: -822.784798254 Eh
Zero-point correction 0.266272 Eh
Thermal correction to Energy 0.284009 Eh
Thermal correction to Enthalpy 0.284953 Eh
Thermal correction to Gibbs Free Energy 0.219885 Eh
Sum of electronic and zero-point Energies -822.518527 Eh
Sum of electronic and thermal Energies -822.500790 Eh
Sum of electronic and thermal Enthalpies -822.499845 Eh
Sum of electronic and thermal Free Energies -822.564913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0874 -2.3565 -0.0994 2.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2323 -103.3422 -112.4719 3.7114 0.8247 1.9134

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