GENERAL INFO

Title: 000081770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52736
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: -307.993507985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9607 -0.7244 1.4211 2.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8318 -47.0878 -45.2599 -4.5678 2.6704 3.8626

JOB |

Energies

Energy Value Units
SCF Done: -307.993485255 Eh
Zero-point correction 0.190389 Eh
Thermal correction to Energy 0.200195 Eh
Thermal correction to Enthalpy 0.201139 Eh
Thermal correction to Gibbs Free Energy 0.156514 Eh
Sum of electronic and zero-point Energies -307.803097 Eh
Sum of electronic and thermal Energies -307.793290 Eh
Sum of electronic and thermal Enthalpies -307.792346 Eh
Sum of electronic and thermal Free Energies -307.836971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8026 0.7919 1.5854 2.5278

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9717 -47.3717 -46.0965 -4.0348 -2.5862 -4.4864

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