GENERAL INFO

Title: 000140574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72605
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: -346.018306605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6940 0.5160 1.6251 1.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1373 -52.8309 -49.2477 1.0087 -0.4587 0.0612

JOB |

Energies

Energy Value Units
SCF Done: -346.018308436 Eh
Zero-point correction 0.194491 Eh
Thermal correction to Energy 0.205237 Eh
Thermal correction to Enthalpy 0.206181 Eh
Thermal correction to Gibbs Free Energy 0.157481 Eh
Sum of electronic and zero-point Energies -345.823817 Eh
Sum of electronic and thermal Energies -345.813071 Eh
Sum of electronic and thermal Enthalpies -345.812127 Eh
Sum of electronic and thermal Free Energies -345.860827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6769 0.9069 1.4519 1.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2081 -50.7925 -51.5454 1.0546 -0.4001 1.6885

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