GENERAL INFO

Title: 000112929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 32 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: -803.817027545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0027 0.0029 -0.1664 0.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9869 -115.6120 -113.4994 -9.3211 3.3301 -3.5020

JOB |

Energies

Energy Value Units
SCF Done: -803.817012792 Eh
Zero-point correction 0.453022 Eh
Thermal correction to Energy 0.477988 Eh
Thermal correction to Enthalpy 0.478932 Eh
Thermal correction to Gibbs Free Energy 0.393133 Eh
Sum of electronic and zero-point Energies -803.363991 Eh
Sum of electronic and thermal Energies -803.339025 Eh
Sum of electronic and thermal Enthalpies -803.338081 Eh
Sum of electronic and thermal Free Energies -803.423880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -0.0075 0.1663 0.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0070 -115.3940 -113.6996 9.4415 -3.0514 -3.5506

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