GENERAL INFO

Title: 000136517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -330.018680006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 0.0012 0.6994 0.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6258 -50.3245 -53.2732 0.2888 1.2271 -0.0632

JOB |

Energies

Energy Value Units
SCF Done: -330.018684806 Eh
Zero-point correction 0.209816 Eh
Thermal correction to Energy 0.218508 Eh
Thermal correction to Enthalpy 0.219452 Eh
Thermal correction to Gibbs Free Energy 0.177330 Eh
Sum of electronic and zero-point Energies -329.808868 Eh
Sum of electronic and thermal Energies -329.800177 Eh
Sum of electronic and thermal Enthalpies -329.799233 Eh
Sum of electronic and thermal Free Energies -329.841355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.0074 0.6993 0.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6131 -50.3211 -53.3326 0.2968 -1.2071 0.0971

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