GENERAL INFO

Title: 000193051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116251
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: -384.122198081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2952 -0.9772 3.0113 3.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9626 -58.2880 -56.7631 -2.3174 5.5358 0.1434

JOB |

Energies

Energy Value Units
SCF Done: -384.122131866 Eh
Zero-point correction 0.204883 Eh
Thermal correction to Energy 0.214255 Eh
Thermal correction to Enthalpy 0.215199 Eh
Thermal correction to Gibbs Free Energy 0.168680 Eh
Sum of electronic and zero-point Energies -383.917249 Eh
Sum of electronic and thermal Energies -383.907877 Eh
Sum of electronic and thermal Enthalpies -383.906932 Eh
Sum of electronic and thermal Free Energies -383.953452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3252 1.7740 -2.6072 3.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8439 -58.2696 -56.9973 3.6793 -4.5757 -0.2154

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