GENERAL INFO

Title: 000027909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -249.087809017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4690 -2.0466 -0.4919 4.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8548 -37.4004 -33.7000 5.2553 0.4124 0.2323

JOB |

Energies

Energy Value Units
SCF Done: -249.087815142 Eh
Zero-point correction 0.105042 Eh
Thermal correction to Energy 0.111982 Eh
Thermal correction to Enthalpy 0.112926 Eh
Thermal correction to Gibbs Free Energy 0.074332 Eh
Sum of electronic and zero-point Energies -248.982773 Eh
Sum of electronic and thermal Energies -248.975833 Eh
Sum of electronic and thermal Enthalpies -248.974889 Eh
Sum of electronic and thermal Free Energies -249.013483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2512 2.3829 -0.4637 4.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2508 -38.9687 -33.6915 6.2864 -0.3831 -0.2018

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