GENERAL INFO

Title: 000193756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -308.357800431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4692 0.5506 0.0429 2.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.8642 -39.9375 -35.9714 -0.0995 0.0115 -0.2891

JOB |

Energies

Energy Value Units
SCF Done: -308.357802451 Eh
Zero-point correction 0.204461 Eh
Thermal correction to Energy 0.214662 Eh
Thermal correction to Enthalpy 0.215606 Eh
Thermal correction to Gibbs Free Energy 0.169369 Eh
Sum of electronic and zero-point Energies -308.153342 Eh
Sum of electronic and thermal Energies -308.143140 Eh
Sum of electronic and thermal Enthalpies -308.142196 Eh
Sum of electronic and thermal Free Energies -308.188433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3189 -0.5454 0.0091 2.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1371 -39.8361 -35.9511 1.0521 -0.0147 0.0550

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