GENERAL INFO

Title: 000006377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -172.973003330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0496 1.0221 -1.7096 1.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0161 -26.7155 -25.1359 0.5326 -2.0643 2.4998

JOB |

Energies

Energy Value Units
SCF Done: -172.973000566 Eh
Zero-point correction 0.095868 Eh
Thermal correction to Energy 0.100499 Eh
Thermal correction to Enthalpy 0.101443 Eh
Thermal correction to Gibbs Free Energy 0.069306 Eh
Sum of electronic and zero-point Energies -172.877132 Eh
Sum of electronic and thermal Energies -172.872502 Eh
Sum of electronic and thermal Enthalpies -172.871558 Eh
Sum of electronic and thermal Free Energies -172.903695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1518 0.7772 1.8283 1.9925

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.7890 -26.0324 -26.0994 -0.1169 -2.0578 -2.6846

Report data Creative Commons License
This HTML file Creative Commons License