GENERAL INFO

Title: 000076008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47571
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: -250.280573078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1221 1.6621 -0.0093 4.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3313 -37.3838 -36.5563 -4.0410 0.0391 0.0187

JOB |

Energies

Energy Value Units
SCF Done: -250.280585639 Eh
Zero-point correction 0.128745 Eh
Thermal correction to Energy 0.136176 Eh
Thermal correction to Enthalpy 0.137120 Eh
Thermal correction to Gibbs Free Energy 0.097350 Eh
Sum of electronic and zero-point Energies -250.151841 Eh
Sum of electronic and thermal Energies -250.144410 Eh
Sum of electronic and thermal Enthalpies -250.143466 Eh
Sum of electronic and thermal Free Energies -250.183236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0597 1.8092 0.0091 4.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9693 -37.8112 -36.5562 -5.1337 -0.0282 0.0006

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