GENERAL INFO

Title: 000088705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56293
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: -404.960426773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7926 1.8357 -0.0435 2.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0891 -58.5788 -62.7113 -3.4189 -0.0563 -0.0204

JOB |

Energies

Energy Value Units
SCF Done: -404.960429026 Eh
Zero-point correction 0.195062 Eh
Thermal correction to Energy 0.204666 Eh
Thermal correction to Enthalpy 0.205610 Eh
Thermal correction to Gibbs Free Energy 0.160777 Eh
Sum of electronic and zero-point Energies -404.765367 Eh
Sum of electronic and thermal Energies -404.755763 Eh
Sum of electronic and thermal Enthalpies -404.754819 Eh
Sum of electronic and thermal Free Energies -404.799652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7814 -1.8465 0.0454 2.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2240 -58.6564 -62.7107 3.5122 0.0854 -0.0053

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