GENERAL INFO

Title: 000164851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -384.032930391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1197 0.0411 2.3196 2.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8116 -53.2332 -59.2726 0.0793 1.6073 0.6493

JOB |

Energies

Energy Value Units
SCF Done: -384.032935506 Eh
Zero-point correction 0.202717 Eh
Thermal correction to Energy 0.212163 Eh
Thermal correction to Enthalpy 0.213107 Eh
Thermal correction to Gibbs Free Energy 0.166072 Eh
Sum of electronic and zero-point Energies -383.830219 Eh
Sum of electronic and thermal Energies -383.820773 Eh
Sum of electronic and thermal Enthalpies -383.819829 Eh
Sum of electronic and thermal Free Energies -383.866863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1375 -0.0223 2.3188 2.3230

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8401 -53.2455 -59.4288 0.0566 -1.7069 -0.6595

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