GENERAL INFO

Title: 000022215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 2
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: -941.719428524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1394 1.2652 -0.2427 1.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3323 -123.5845 -122.0766 -1.5452 -3.2332 -2.4756

JOB |

Energies

Energy Value Units
SCF Done: -941.719321212 Eh
Zero-point correction 0.377540 Eh
Thermal correction to Energy 0.396824 Eh
Thermal correction to Enthalpy 0.397768 Eh
Thermal correction to Gibbs Free Energy 0.326727 Eh
Sum of electronic and zero-point Energies -941.341781 Eh
Sum of electronic and thermal Energies -941.322497 Eh
Sum of electronic and thermal Enthalpies -941.321553 Eh
Sum of electronic and thermal Free Energies -941.392594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2099 1.1958 -0.2553 1.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0829 -123.4158 -121.9963 0.0806 -2.9432 -2.2863

Report data Creative Commons License
This HTML file Creative Commons License