GENERAL INFO

Title: 000141454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -423.299469973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4144 -2.9738 -1.8496 4.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7539 -65.7604 -64.2608 2.7735 2.5606 -1.9890

JOB |

Energies

Energy Value Units
SCF Done: -423.299464401 Eh
Zero-point correction 0.226281 Eh
Thermal correction to Energy 0.239668 Eh
Thermal correction to Enthalpy 0.240613 Eh
Thermal correction to Gibbs Free Energy 0.185535 Eh
Sum of electronic and zero-point Energies -423.073183 Eh
Sum of electronic and thermal Energies -423.059796 Eh
Sum of electronic and thermal Enthalpies -423.058852 Eh
Sum of electronic and thermal Free Energies -423.113929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4847 2.8761 1.9098 4.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1337 -65.9703 -64.5299 -3.2382 -2.8757 -2.2364

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