GENERAL INFO

Title: 000078229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53256
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: -305.595653229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3256 2.4781 0.0266 4.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3918 -39.9567 -40.9870 0.3077 -0.2681 0.0572

JOB |

Energies

Energy Value Units
SCF Done: -305.595691643 Eh
Zero-point correction 0.144001 Eh
Thermal correction to Energy 0.152754 Eh
Thermal correction to Enthalpy 0.153698 Eh
Thermal correction to Gibbs Free Energy 0.111634 Eh
Sum of electronic and zero-point Energies -305.451690 Eh
Sum of electronic and thermal Energies -305.442938 Eh
Sum of electronic and thermal Enthalpies -305.441993 Eh
Sum of electronic and thermal Free Energies -305.484057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4685 -0.0511 -2.2732 4.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3278 -40.9846 -39.8850 -0.0135 -0.5675 0.0254

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