GENERAL INFO

Title: 000068163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40598
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: -306.780127132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3471 0.3319 -0.3711 0.6069

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0472 -40.9138 -47.0890 1.0135 1.5357 0.8634

JOB |

Energies

Energy Value Units
SCF Done: -306.780134195 Eh
Zero-point correction 0.171925 Eh
Thermal correction to Energy 0.179084 Eh
Thermal correction to Enthalpy 0.180028 Eh
Thermal correction to Gibbs Free Energy 0.141200 Eh
Sum of electronic and zero-point Energies -306.608209 Eh
Sum of electronic and thermal Energies -306.601050 Eh
Sum of electronic and thermal Enthalpies -306.600106 Eh
Sum of electronic and thermal Free Energies -306.638935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1887 -0.4270 -0.3882 0.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8134 -40.0258 -47.2104 1.0913 -0.9073 -1.1459

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