GENERAL INFO

Title: 000081643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -250.229976128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8760 0.1744 1.0391 1.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7338 -35.7430 -40.1521 1.6180 1.2025 0.3240

JOB |

Energies

Energy Value Units
SCF Done: -250.229975994 Eh
Zero-point correction 0.126407 Eh
Thermal correction to Energy 0.133981 Eh
Thermal correction to Enthalpy 0.134925 Eh
Thermal correction to Gibbs Free Energy 0.095463 Eh
Sum of electronic and zero-point Energies -250.103569 Eh
Sum of electronic and thermal Energies -250.095995 Eh
Sum of electronic and thermal Enthalpies -250.095051 Eh
Sum of electronic and thermal Free Energies -250.134513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8990 -0.1520 1.0228 1.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9792 -35.7530 -40.2482 1.5996 -0.8740 -0.4036

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