GENERAL INFO

Title: 000142810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1
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: -559.538090680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8430 0.0226 -0.0002 0.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3434 -77.4806 -85.7931 0.3088 -0.0142 -0.0401

JOB |

Energies

Energy Value Units
SCF Done: -559.538089522 Eh
Zero-point correction 0.269997 Eh
Thermal correction to Energy 0.281501 Eh
Thermal correction to Enthalpy 0.282445 Eh
Thermal correction to Gibbs Free Energy 0.232089 Eh
Sum of electronic and zero-point Energies -559.268093 Eh
Sum of electronic and thermal Energies -559.256588 Eh
Sum of electronic and thermal Enthalpies -559.255644 Eh
Sum of electronic and thermal Free Energies -559.306001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8429 0.0235 -0.0002 0.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1676 -77.4812 -85.7933 0.3216 -0.0137 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License