GENERAL INFO

Title: 000265183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166813
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: -750.059482059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7659 -2.6628 -2.0244 3.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4365 -107.7609 -100.9357 2.9031 -2.1198 -2.6878

JOB |

Energies

Energy Value Units
SCF Done: -750.059381342 Eh
Zero-point correction 0.308795 Eh
Thermal correction to Energy 0.325973 Eh
Thermal correction to Enthalpy 0.326917 Eh
Thermal correction to Gibbs Free Energy 0.260717 Eh
Sum of electronic and zero-point Energies -749.750587 Eh
Sum of electronic and thermal Energies -749.733408 Eh
Sum of electronic and thermal Enthalpies -749.732464 Eh
Sum of electronic and thermal Free Energies -749.798665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9227 2.7359 -1.7682 3.7826

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2392 -107.9306 -100.4490 2.7605 2.2107 2.1602

Report data Creative Commons License
This HTML file Creative Commons License