GENERAL INFO

Title: 000139517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -422.171365375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4290 -1.1733 -0.1760 2.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6024 -60.6451 -63.8776 -5.8269 -0.5204 -0.6644

JOB |

Energies

Energy Value Units
SCF Done: -422.171347302 Eh
Zero-point correction 0.207878 Eh
Thermal correction to Energy 0.219425 Eh
Thermal correction to Enthalpy 0.220369 Eh
Thermal correction to Gibbs Free Energy 0.170007 Eh
Sum of electronic and zero-point Energies -421.963469 Eh
Sum of electronic and thermal Energies -421.951923 Eh
Sum of electronic and thermal Enthalpies -421.950978 Eh
Sum of electronic and thermal Free Energies -422.001340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4049 1.2310 -0.0827 2.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4544 -61.2743 -63.5788 5.8706 -0.2782 -1.0351

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