GENERAL INFO

Title: 000243517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9N
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: -250.243336196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1390 0.5186 -0.3507 0.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4855 -36.1786 -37.1373 -0.3869 -0.6556 -0.1667

JOB |

Energies

Energy Value Units
SCF Done: -250.243322415 Eh
Zero-point correction 0.127619 Eh
Thermal correction to Energy 0.135243 Eh
Thermal correction to Enthalpy 0.136187 Eh
Thermal correction to Gibbs Free Energy 0.095971 Eh
Sum of electronic and zero-point Energies -250.115704 Eh
Sum of electronic and thermal Energies -250.108079 Eh
Sum of electronic and thermal Enthalpies -250.107135 Eh
Sum of electronic and thermal Free Energies -250.147352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1663 -0.5598 -0.2651 0.6413

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.7714 -36.7380 -36.2874 -0.2877 0.5425 0.5023

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