GENERAL INFO

Title: 000007818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -346.027206115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6085 -47.7471 -54.7107 0.0000 -2.0516 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -346.027199263 Eh
Zero-point correction 0.197868 Eh
Thermal correction to Energy 0.206454 Eh
Thermal correction to Enthalpy 0.207398 Eh
Thermal correction to Gibbs Free Energy 0.165444 Eh
Sum of electronic and zero-point Energies -345.829331 Eh
Sum of electronic and thermal Energies -345.820746 Eh
Sum of electronic and thermal Enthalpies -345.819801 Eh
Sum of electronic and thermal Free Energies -345.861755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5207 -47.7472 -54.7985 0.0000 1.8913 0.0000

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