GENERAL INFO

Title: 000104822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86973
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: -249.102660432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -1.6207 -0.0006 1.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2931 -28.3149 -40.6015 0.0034 0.0000 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -249.102660431 Eh
Zero-point correction 0.108777 Eh
Thermal correction to Energy 0.114267 Eh
Thermal correction to Enthalpy 0.115211 Eh
Thermal correction to Gibbs Free Energy 0.079946 Eh
Sum of electronic and zero-point Energies -248.993883 Eh
Sum of electronic and thermal Energies -248.988393 Eh
Sum of electronic and thermal Enthalpies -248.987449 Eh
Sum of electronic and thermal Free Energies -249.022714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6207 0.0000 -0.0006 1.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3365 -33.2931 -40.6015 -0.0001 0.0017 0.0000

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