GENERAL INFO

Title: 000206065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19NO2
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: -825.240284048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0527 -0.5666 0.8120 2.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3955 -110.0540 -111.1120 -1.7156 5.1480 6.7997

JOB |

Energies

Energy Value Units
SCF Done: -825.240267240 Eh
Zero-point correction 0.309877 Eh
Thermal correction to Energy 0.329288 Eh
Thermal correction to Enthalpy 0.330232 Eh
Thermal correction to Gibbs Free Energy 0.260230 Eh
Sum of electronic and zero-point Energies -824.930390 Eh
Sum of electronic and thermal Energies -824.910979 Eh
Sum of electronic and thermal Enthalpies -824.910035 Eh
Sum of electronic and thermal Free Energies -824.980037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0816 0.6764 0.6313 2.2780

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4281 -112.8488 -107.9114 -3.0216 -4.7185 -6.1429

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