GENERAL INFO

Title: 000280286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176712
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: -825.214251793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2906 -1.3789 0.4391 1.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3066 -114.0405 -113.8460 1.7706 -2.7488 -2.6120

JOB |

Energies

Energy Value Units
SCF Done: -825.214256260 Eh
Zero-point correction 0.317036 Eh
Thermal correction to Energy 0.333119 Eh
Thermal correction to Enthalpy 0.334063 Eh
Thermal correction to Gibbs Free Energy 0.273767 Eh
Sum of electronic and zero-point Energies -824.897221 Eh
Sum of electronic and thermal Energies -824.881137 Eh
Sum of electronic and thermal Enthalpies -824.880193 Eh
Sum of electronic and thermal Free Energies -824.940489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3154 -1.3748 0.4351 1.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2986 -114.0109 -113.9124 1.3630 -2.6616 -2.5187

Report data Creative Commons License
This HTML file Creative Commons License