GENERAL INFO

Title: 000018814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13266
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: -346.057891231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0004 1.0895 -0.6808 1.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2247 -46.8068 -52.9001 -0.5587 -3.8159 -1.2604

JOB |

Energies

Energy Value Units
SCF Done: -346.057957851 Eh
Zero-point correction 0.200081 Eh
Thermal correction to Energy 0.208645 Eh
Thermal correction to Enthalpy 0.209590 Eh
Thermal correction to Gibbs Free Energy 0.167904 Eh
Sum of electronic and zero-point Energies -345.857876 Eh
Sum of electronic and thermal Energies -345.849312 Eh
Sum of electronic and thermal Enthalpies -345.848368 Eh
Sum of electronic and thermal Free Energies -345.890054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9582 -1.1251 -0.6835 1.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1108 -46.7976 -53.1031 -0.4438 3.7586 1.0467

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