GENERAL INFO

Title: 000066977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -801.509575200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2888 -0.7211 0.7393 1.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0689 -103.8995 -112.6305 0.3425 15.8367 -2.6037

JOB |

Energies

Energy Value Units
SCF Done: -801.509511044 Eh
Zero-point correction 0.407408 Eh
Thermal correction to Energy 0.430684 Eh
Thermal correction to Enthalpy 0.431628 Eh
Thermal correction to Gibbs Free Energy 0.349758 Eh
Sum of electronic and zero-point Energies -801.102104 Eh
Sum of electronic and thermal Energies -801.078827 Eh
Sum of electronic and thermal Enthalpies -801.077883 Eh
Sum of electronic and thermal Free Energies -801.159753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2882 -0.6500 -0.8029 1.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.1215 -104.4422 -112.0300 -2.0132 15.8613 3.3220

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