GENERAL INFO

Title: 000072885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -251.487711159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3890 0.2677 0.9348 1.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6076 -38.7292 -38.7327 -1.2230 -0.3473 -0.3416

JOB |

Energies

Energy Value Units
SCF Done: -251.487709224 Eh
Zero-point correction 0.150979 Eh
Thermal correction to Energy 0.158882 Eh
Thermal correction to Enthalpy 0.159826 Eh
Thermal correction to Gibbs Free Energy 0.118798 Eh
Sum of electronic and zero-point Energies -251.336730 Eh
Sum of electronic and thermal Energies -251.328828 Eh
Sum of electronic and thermal Enthalpies -251.327883 Eh
Sum of electronic and thermal Free Energies -251.368911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3836 0.4691 0.8541 1.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6865 -38.8930 -38.6496 -1.2191 0.0254 -0.3363

Report data Creative Commons License
This HTML file Creative Commons License