GENERAL INFO

Title: 000100571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 4
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: -688.525326707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0130 -3.5485 -0.0407 3.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2828 -96.9775 -97.0702 0.0183 -3.4237 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -688.525219961 Eh
Zero-point correction 0.332048 Eh
Thermal correction to Energy 0.349338 Eh
Thermal correction to Enthalpy 0.350282 Eh
Thermal correction to Gibbs Free Energy 0.285968 Eh
Sum of electronic and zero-point Energies -688.193172 Eh
Sum of electronic and thermal Energies -688.175882 Eh
Sum of electronic and thermal Enthalpies -688.174938 Eh
Sum of electronic and thermal Free Energies -688.239252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0122 -3.5493 0.0004 3.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5387 -96.0188 -94.8189 0.0122 -4.4376 -0.0011

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