GENERAL INFO

Title: 000002906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2249
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: -251.522452770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3558 1.1346 0.4886 1.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.6765 -39.5585 -36.3241 3.9385 1.5526 -0.7791

JOB |

Energies

Energy Value Units
SCF Done: -251.522450005 Eh
Zero-point correction 0.154372 Eh
Thermal correction to Energy 0.160177 Eh
Thermal correction to Enthalpy 0.161121 Eh
Thermal correction to Gibbs Free Energy 0.125339 Eh
Sum of electronic and zero-point Energies -251.368078 Eh
Sum of electronic and thermal Energies -251.362273 Eh
Sum of electronic and thermal Enthalpies -251.361329 Eh
Sum of electronic and thermal Free Energies -251.397111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3212 1.1352 0.5107 1.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4398 -39.7464 -36.4509 3.8976 1.6687 -0.9884

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