GENERAL INFO

Title: 000171707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -482.207431738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5692 -0.8733 0.3407 1.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4998 -68.2452 -77.0440 -1.2343 1.4230 0.4296

JOB |

Energies

Energy Value Units
SCF Done: -482.207405734 Eh
Zero-point correction 0.230385 Eh
Thermal correction to Energy 0.242406 Eh
Thermal correction to Enthalpy 0.243350 Eh
Thermal correction to Gibbs Free Energy 0.192786 Eh
Sum of electronic and zero-point Energies -481.977021 Eh
Sum of electronic and thermal Energies -481.965000 Eh
Sum of electronic and thermal Enthalpies -481.964056 Eh
Sum of electronic and thermal Free Energies -482.014619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5094 -0.8983 -0.3687 1.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9020 -68.1656 -76.9292 1.2690 1.8336 -0.2070

Report data Creative Commons License
This HTML file Creative Commons License