GENERAL INFO

Title: 000138599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 14 N 2
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: -307.957141923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3885 -0.1823 -1.5196 1.5790

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8474 -46.9340 -45.2072 -0.3170 -0.1629 0.1630

JOB |

Energies

Energy Value Units
SCF Done: -307.957148136 Eh
Zero-point correction 0.188711 Eh
Thermal correction to Energy 0.198348 Eh
Thermal correction to Enthalpy 0.199292 Eh
Thermal correction to Gibbs Free Energy 0.154930 Eh
Sum of electronic and zero-point Energies -307.768438 Eh
Sum of electronic and thermal Energies -307.758800 Eh
Sum of electronic and thermal Enthalpies -307.757856 Eh
Sum of electronic and thermal Free Energies -307.802218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5270 -1.4879 0.0483 1.5792

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8635 -45.4139 -46.9192 -0.0452 0.4469 -0.0832

Report data Creative Commons License
This HTML file Creative Commons License