GENERAL INFO

Title: 000275794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173342
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: -822.841761077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4877 3.0635 -3.5910 6.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0110 -102.8554 -111.5277 9.1323 -5.2006 0.8238

JOB |

Energies

Energy Value Units
SCF Done: -822.841748770 Eh
Zero-point correction 0.269177 Eh
Thermal correction to Energy 0.286459 Eh
Thermal correction to Enthalpy 0.287403 Eh
Thermal correction to Gibbs Free Energy 0.221498 Eh
Sum of electronic and zero-point Energies -822.572571 Eh
Sum of electronic and thermal Energies -822.555290 Eh
Sum of electronic and thermal Enthalpies -822.554346 Eh
Sum of electronic and thermal Free Energies -822.620251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2116 -1.7610 3.4865 6.5129

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9110 -96.6016 -112.7430 -5.3617 4.3196 1.3051

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