GENERAL INFO

Title: 000179512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110043
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: -306.802318374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6817 -0.6791 -1.5825 2.4070

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7340 -46.1547 -44.0882 2.7523 3.6265 -2.2875

JOB |

Energies

Energy Value Units
SCF Done: -306.802291274 Eh
Zero-point correction 0.171102 Eh
Thermal correction to Energy 0.179025 Eh
Thermal correction to Enthalpy 0.179969 Eh
Thermal correction to Gibbs Free Energy 0.139132 Eh
Sum of electronic and zero-point Energies -306.631189 Eh
Sum of electronic and thermal Energies -306.623266 Eh
Sum of electronic and thermal Enthalpies -306.622322 Eh
Sum of electronic and thermal Free Energies -306.663160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6470 -2.1767 -0.7974 2.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9728 -45.7565 -41.3177 -3.2531 -1.0306 -3.1309

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