GENERAL INFO

Title: 000117296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89618
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: -423.316330835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1959 1.2517 1.7281 2.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6336 -65.3261 -61.9615 -3.9235 -4.0355 -3.0843

JOB |

Energies

Energy Value Units
SCF Done: -423.316340033 Eh
Zero-point correction 0.230528 Eh
Thermal correction to Energy 0.241994 Eh
Thermal correction to Enthalpy 0.242938 Eh
Thermal correction to Gibbs Free Energy 0.192798 Eh
Sum of electronic and zero-point Energies -423.085812 Eh
Sum of electronic and thermal Energies -423.074346 Eh
Sum of electronic and thermal Enthalpies -423.073402 Eh
Sum of electronic and thermal Free Energies -423.123542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1585 1.2728 1.7167 2.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7668 -65.6504 -61.6925 -3.9690 -3.7720 -3.0433

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