GENERAL INFO

Title: 000066978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38979
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: -307.974146549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -0.8474 -0.0024 0.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9176 -46.4259 -45.9339 -0.0080 5.1923 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -307.974149043 Eh
Zero-point correction 0.190792 Eh
Thermal correction to Energy 0.200580 Eh
Thermal correction to Enthalpy 0.201524 Eh
Thermal correction to Gibbs Free Energy 0.155867 Eh
Sum of electronic and zero-point Energies -307.783357 Eh
Sum of electronic and thermal Energies -307.773569 Eh
Sum of electronic and thermal Enthalpies -307.772625 Eh
Sum of electronic and thermal Free Energies -307.818282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -0.8474 -0.0002 0.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7760 -46.4996 -46.0756 0.0025 5.1491 0.0003

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