GENERAL INFO

Title: 000017140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -171.760715273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1701 -0.0428 -0.0014 1.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7222 -24.8067 -24.7078 0.0940 0.0213 2.0488

JOB |

Energies

Energy Value Units
SCF Done: -171.760708155 Eh
Zero-point correction 0.071082 Eh
Thermal correction to Energy 0.076355 Eh
Thermal correction to Enthalpy 0.077299 Eh
Thermal correction to Gibbs Free Energy 0.044261 Eh
Sum of electronic and zero-point Energies -171.689627 Eh
Sum of electronic and thermal Energies -171.684353 Eh
Sum of electronic and thermal Enthalpies -171.683409 Eh
Sum of electronic and thermal Free Energies -171.716447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1703 0.0287 -0.0281 1.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.7390 -22.7073 -26.8062 -0.0972 0.0687 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License