GENERAL INFO

Title: 000013386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10068
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: -250.241408605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9886 0.3567 -1.3399 1.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.6800 -34.3031 -40.0427 0.9261 0.1045 0.0094

JOB |

Energies

Energy Value Units
SCF Done: -250.241405846 Eh
Zero-point correction 0.127417 Eh
Thermal correction to Energy 0.134449 Eh
Thermal correction to Enthalpy 0.135393 Eh
Thermal correction to Gibbs Free Energy 0.096754 Eh
Sum of electronic and zero-point Energies -250.113989 Eh
Sum of electronic and thermal Energies -250.106957 Eh
Sum of electronic and thermal Enthalpies -250.106013 Eh
Sum of electronic and thermal Free Energies -250.144652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9750 0.1284 1.3902 1.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9220 -34.3471 -39.9705 -0.8368 -0.1029 0.8450

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