GENERAL INFO

Title: 000252298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2
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: -709.853260793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6115 -1.8204 4.4069 4.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3064 -97.3439 -99.9705 -1.4451 -0.2591 5.0806

JOB |

Energies

Energy Value Units
SCF Done: -709.853341692 Eh
Zero-point correction 0.276289 Eh
Thermal correction to Energy 0.291191 Eh
Thermal correction to Enthalpy 0.292136 Eh
Thermal correction to Gibbs Free Energy 0.233468 Eh
Sum of electronic and zero-point Energies -709.577052 Eh
Sum of electronic and thermal Energies -709.562150 Eh
Sum of electronic and thermal Enthalpies -709.561206 Eh
Sum of electronic and thermal Free Energies -709.619873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3580 4.5585 1.4827 4.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3805 -100.4687 -97.1098 1.7639 1.5616 -5.4841

Report data Creative Commons License
This HTML file Creative Commons License