GENERAL INFO

Title: 000008082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5570
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: -251.520501989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2568 0.0004 -0.9442 0.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2227 -37.3950 -40.2432 0.0015 -1.5086 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -251.520506946 Eh
Zero-point correction 0.155717 Eh
Thermal correction to Energy 0.161457 Eh
Thermal correction to Enthalpy 0.162401 Eh
Thermal correction to Gibbs Free Energy 0.126951 Eh
Sum of electronic and zero-point Energies -251.364790 Eh
Sum of electronic and thermal Energies -251.359050 Eh
Sum of electronic and thermal Enthalpies -251.358106 Eh
Sum of electronic and thermal Free Energies -251.393556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.2825 0.9368 0.9785

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3950 -36.1413 -40.3716 -0.0012 0.0013 -1.3926

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