GENERAL INFO

Title: 000075082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49321
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: -251.477063501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3945 0.0271 0.8108 0.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9836 -38.7655 -39.2999 0.7630 0.7783 0.2459

JOB |

Energies

Energy Value Units
SCF Done: -251.477071080 Eh
Zero-point correction 0.150125 Eh
Thermal correction to Energy 0.157902 Eh
Thermal correction to Enthalpy 0.158847 Eh
Thermal correction to Gibbs Free Energy 0.118661 Eh
Sum of electronic and zero-point Energies -251.326946 Eh
Sum of electronic and thermal Energies -251.319169 Eh
Sum of electronic and thermal Enthalpies -251.318225 Eh
Sum of electronic and thermal Free Energies -251.358410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4040 -0.0611 0.8042 0.9020

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.0447 -38.7197 -39.4194 0.8281 -0.6426 -0.2491

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