GENERAL INFO

Title: 000262933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168064
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: -824.056246856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5890 0.8114 -1.0741 1.4693

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7294 -100.6307 -118.6174 -2.4537 4.4226 -8.4959

JOB |

Energies

Energy Value Units
SCF Done: -824.056254480 Eh
Zero-point correction 0.293981 Eh
Thermal correction to Energy 0.310344 Eh
Thermal correction to Enthalpy 0.311288 Eh
Thermal correction to Gibbs Free Energy 0.248944 Eh
Sum of electronic and zero-point Energies -823.762273 Eh
Sum of electronic and thermal Energies -823.745910 Eh
Sum of electronic and thermal Enthalpies -823.744966 Eh
Sum of electronic and thermal Free Energies -823.807310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5205 0.9733 0.9700 1.4694

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2889 -99.8557 -119.7936 3.8063 5.2084 6.2105

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