GENERAL INFO

Title: 000015615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -305.571586800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3367 -0.9351 0.1909 4.4405

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8034 -41.1938 -44.2010 3.3794 2.7828 -0.4662

JOB |

Energies

Energy Value Units
SCF Done: -305.571598858 Eh
Zero-point correction 0.144412 Eh
Thermal correction to Energy 0.153052 Eh
Thermal correction to Enthalpy 0.153997 Eh
Thermal correction to Gibbs Free Energy 0.110957 Eh
Sum of electronic and zero-point Energies -305.427187 Eh
Sum of electronic and thermal Energies -305.418546 Eh
Sum of electronic and thermal Enthalpies -305.417602 Eh
Sum of electronic and thermal Free Energies -305.460642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3590 0.8410 -0.0866 4.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2936 -41.0100 -44.5818 2.9629 -3.6661 0.3433

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