GENERAL INFO

Title: 000298598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO
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: -750.069674418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6676 3.6406 -0.6619 4.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9018 -122.7368 -99.9576 8.2838 -0.0590 -0.4050

JOB |

Energies

Energy Value Units
SCF Done: -750.069664144 Eh
Zero-point correction 0.313014 Eh
Thermal correction to Energy 0.328436 Eh
Thermal correction to Enthalpy 0.329380 Eh
Thermal correction to Gibbs Free Energy 0.269783 Eh
Sum of electronic and zero-point Energies -749.756650 Eh
Sum of electronic and thermal Energies -749.741228 Eh
Sum of electronic and thermal Enthalpies -749.740284 Eh
Sum of electronic and thermal Free Energies -749.799881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7181 -3.5668 -0.8925 4.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7047 -122.5774 -99.9953 8.1186 0.5620 -1.0882

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