GENERAL INFO

Title: 000211820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125674
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: -824.067614157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0396 0.9263 0.0401 1.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7526 -108.8270 -109.0984 3.6065 -0.1712 2.8740

JOB |

Energies

Energy Value Units
SCF Done: -824.067651860 Eh
Zero-point correction 0.289698 Eh
Thermal correction to Energy 0.307246 Eh
Thermal correction to Enthalpy 0.308190 Eh
Thermal correction to Gibbs Free Energy 0.243814 Eh
Sum of electronic and zero-point Energies -823.777953 Eh
Sum of electronic and thermal Energies -823.760406 Eh
Sum of electronic and thermal Enthalpies -823.759462 Eh
Sum of electronic and thermal Free Energies -823.823838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0733 0.7632 -0.4543 1.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5268 -106.3014 -111.8135 2.7165 -1.7525 1.0117

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