GENERAL INFO

Title: 000187786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -404.948448886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9943 -0.3164 0.2855 2.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2637 -55.3143 -66.2892 -1.2327 1.6496 -0.9359

JOB |

Energies

Energy Value Units
SCF Done: -404.948450869 Eh
Zero-point correction 0.197677 Eh
Thermal correction to Energy 0.208327 Eh
Thermal correction to Enthalpy 0.209271 Eh
Thermal correction to Gibbs Free Energy 0.161222 Eh
Sum of electronic and zero-point Energies -404.750774 Eh
Sum of electronic and thermal Energies -404.740124 Eh
Sum of electronic and thermal Enthalpies -404.739180 Eh
Sum of electronic and thermal Free Energies -404.787229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9877 0.3362 0.3082 2.0393

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3439 -55.2486 -66.2559 -1.3269 -1.9667 0.6659

Report data Creative Commons License
This HTML file Creative Commons License