GENERAL INFO

Title: 000235588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO2
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: -824.060388974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6877 4.1710 -3.2958 5.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4078 -113.4637 -117.6861 5.7366 -3.1296 1.9784

JOB |

Energies

Energy Value Units
SCF Done: -824.060377244 Eh
Zero-point correction 0.295318 Eh
Thermal correction to Energy 0.310838 Eh
Thermal correction to Enthalpy 0.311782 Eh
Thermal correction to Gibbs Free Energy 0.252212 Eh
Sum of electronic and zero-point Energies -823.765059 Eh
Sum of electronic and thermal Energies -823.749539 Eh
Sum of electronic and thermal Enthalpies -823.748595 Eh
Sum of electronic and thermal Free Energies -823.808166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0298 -5.1936 0.1207 5.5775

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2976 -116.8384 -114.2813 -4.2265 -1.1479 3.0041

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