GENERAL INFO

Title: 000081250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50098
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: -306.724897914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 -0.8970 -0.0026 0.8970

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0652 -41.5246 -47.7694 0.0056 -2.0148 0.0212

JOB |

Energies

Energy Value Units
SCF Done: -306.724896030 Eh
Zero-point correction 0.166607 Eh
Thermal correction to Energy 0.175198 Eh
Thermal correction to Enthalpy 0.176143 Eh
Thermal correction to Gibbs Free Energy 0.133682 Eh
Sum of electronic and zero-point Energies -306.558289 Eh
Sum of electronic and thermal Energies -306.549698 Eh
Sum of electronic and thermal Enthalpies -306.548753 Eh
Sum of electronic and thermal Free Energies -306.591214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8968 -0.0006 0.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8377 -41.4625 -47.9966 0.0026 1.5026 -0.0046

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