GENERAL INFO

Title: 000144446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77209
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: -423.312184933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6641 -1.1762 -0.1030 1.3546

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8973 -61.2384 -63.5881 -1.9651 1.3000 0.8015

JOB |

Energies

Energy Value Units
SCF Done: -423.312158814 Eh
Zero-point correction 0.234244 Eh
Thermal correction to Energy 0.243347 Eh
Thermal correction to Enthalpy 0.244291 Eh
Thermal correction to Gibbs Free Energy 0.201026 Eh
Sum of electronic and zero-point Energies -423.077915 Eh
Sum of electronic and thermal Energies -423.068812 Eh
Sum of electronic and thermal Enthalpies -423.067868 Eh
Sum of electronic and thermal Free Energies -423.111133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6352 1.1915 0.1107 1.3548

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8189 -61.3218 -63.5496 1.9402 -1.3338 0.8169

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