GENERAL INFO

Title: 000041779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 30 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: -802.622599703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -0.0010 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5161 -104.7644 -116.4902 7.0596 -9.4890 6.1679

JOB |

Energies

Energy Value Units
SCF Done: -802.622619579 Eh
Zero-point correction 0.435098 Eh
Thermal correction to Energy 0.455809 Eh
Thermal correction to Enthalpy 0.456754 Eh
Thermal correction to Gibbs Free Energy 0.385434 Eh
Sum of electronic and zero-point Energies -802.187522 Eh
Sum of electronic and thermal Energies -802.166810 Eh
Sum of electronic and thermal Enthalpies -802.165866 Eh
Sum of electronic and thermal Free Energies -802.237186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0002 0.0010 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1048 -104.8537 -116.8109 -6.9529 -9.5701 -6.4331

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