GENERAL INFO

Title: 000118158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -251.514923594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2830 -0.9304 -0.2315 1.6017

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8340 -39.5001 -36.0072 3.5206 -0.0376 0.1899

JOB |

Energies

Energy Value Units
SCF Done: -251.514885423 Eh
Zero-point correction 0.154564 Eh
Thermal correction to Energy 0.160989 Eh
Thermal correction to Enthalpy 0.161933 Eh
Thermal correction to Gibbs Free Energy 0.124077 Eh
Sum of electronic and zero-point Energies -251.360321 Eh
Sum of electronic and thermal Energies -251.353896 Eh
Sum of electronic and thermal Enthalpies -251.352952 Eh
Sum of electronic and thermal Free Energies -251.390809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2192 0.9734 -0.3653 1.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4381 -39.9021 -36.0997 3.6745 -0.6318 0.4027

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