GENERAL INFO

Title: 000243327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147794
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: -824.033634763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2476 0.4196 -1.1547 1.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1825 -119.3290 -100.7992 3.9768 -1.9273 6.6958

JOB |

Energies

Energy Value Units
SCF Done: -824.033573181 Eh
Zero-point correction 0.290815 Eh
Thermal correction to Energy 0.307836 Eh
Thermal correction to Enthalpy 0.308781 Eh
Thermal correction to Gibbs Free Energy 0.244754 Eh
Sum of electronic and zero-point Energies -823.742758 Eh
Sum of electronic and thermal Energies -823.725737 Eh
Sum of electronic and thermal Enthalpies -823.724793 Eh
Sum of electronic and thermal Free Energies -823.788819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2245 0.6236 -1.0849 1.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2591 -102.1540 -118.1031 1.1080 4.3405 -8.0888

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