GENERAL INFO

Title: 000007283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -252.717441406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1694 -0.5941 -0.4255 1.3789

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2599 -42.5438 -38.2264 0.5296 -0.9074 -0.4960

JOB |

Energies

Energy Value Units
SCF Done: -252.717448560 Eh
Zero-point correction 0.174147 Eh
Thermal correction to Energy 0.182658 Eh
Thermal correction to Enthalpy 0.183602 Eh
Thermal correction to Gibbs Free Energy 0.141881 Eh
Sum of electronic and zero-point Energies -252.543301 Eh
Sum of electronic and thermal Energies -252.534790 Eh
Sum of electronic and thermal Enthalpies -252.533846 Eh
Sum of electronic and thermal Free Energies -252.575568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1889 0.5488 -0.4318 1.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.2079 -42.4544 -38.3921 0.7030 0.7689 0.8148

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