GENERAL INFO

Title: 000012023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6725
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: -249.133259164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2766 1.1025 0.1064 1.6901

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9755 -31.7340 -40.3521 2.3327 0.2228 0.8165

JOB |

Energies

Energy Value Units
SCF Done: -249.133252761 Eh
Zero-point correction 0.108552 Eh
Thermal correction to Energy 0.114231 Eh
Thermal correction to Enthalpy 0.115175 Eh
Thermal correction to Gibbs Free Energy 0.079568 Eh
Sum of electronic and zero-point Energies -249.024700 Eh
Sum of electronic and thermal Energies -249.019022 Eh
Sum of electronic and thermal Enthalpies -249.018078 Eh
Sum of electronic and thermal Free Energies -249.053685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2986 -1.0818 0.0044 1.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7749 -31.7920 -40.4285 2.3079 -0.0132 -0.0068

Report data Creative Commons License
This HTML file Creative Commons License