GENERAL INFO

Title: 000202886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 6
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: -758.692661443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7262 -0.0002 -0.0001 0.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4895 -90.2187 -103.6976 0.0007 -0.0050 0.6246

JOB |

Energies

Energy Value Units
SCF Done: -758.692667544 Eh
Zero-point correction 0.313956 Eh
Thermal correction to Energy 0.332257 Eh
Thermal correction to Enthalpy 0.333201 Eh
Thermal correction to Gibbs Free Energy 0.267689 Eh
Sum of electronic and zero-point Energies -758.378712 Eh
Sum of electronic and thermal Energies -758.360411 Eh
Sum of electronic and thermal Enthalpies -758.359467 Eh
Sum of electronic and thermal Free Energies -758.424978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7268 0.0001 -0.0001 0.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4691 -90.1896 -103.7267 0.0002 0.0045 -0.0017

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