GENERAL INFO

Title: 000148119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -306.798392667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4411 0.9688 1.2318 1.6280

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5482 -43.0866 -44.4879 4.9998 -0.0380 -1.6971

JOB |

Energies

Energy Value Units
SCF Done: -306.798388841 Eh
Zero-point correction 0.171753 Eh
Thermal correction to Energy 0.179012 Eh
Thermal correction to Enthalpy 0.179957 Eh
Thermal correction to Gibbs Free Energy 0.141111 Eh
Sum of electronic and zero-point Energies -306.626636 Eh
Sum of electronic and thermal Energies -306.619376 Eh
Sum of electronic and thermal Enthalpies -306.618432 Eh
Sum of electronic and thermal Free Energies -306.657278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4362 0.9323 1.2614 1.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5825 -42.9917 -44.6951 4.9843 0.1071 -1.7621

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