GENERAL INFO

Title: 000216866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO2
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: -826.380925038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2596 -0.2088 1.0907 1.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8952 -102.0063 -113.0310 -1.2776 -3.3236 -1.9277

JOB |

Energies

Energy Value Units
SCF Done: -826.380999177 Eh
Zero-point correction 0.335648 Eh
Thermal correction to Energy 0.354676 Eh
Thermal correction to Enthalpy 0.355620 Eh
Thermal correction to Gibbs Free Energy 0.288070 Eh
Sum of electronic and zero-point Energies -826.045351 Eh
Sum of electronic and thermal Energies -826.026323 Eh
Sum of electronic and thermal Enthalpies -826.025379 Eh
Sum of electronic and thermal Free Energies -826.092930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2959 0.2787 1.0645 1.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9372 -103.7182 -113.4645 1.9314 -3.4140 0.7892

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