GENERAL INFO

Title: 000060337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 34 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -771.259748763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -2.4370 -0.0021 2.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
161.6634 -91.7998 -99.6374 -0.0010 -0.0021 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -771.259747569 Eh
Zero-point correction 0.481903 Eh
Thermal correction to Energy 0.504305 Eh
Thermal correction to Enthalpy 0.505249 Eh
Thermal correction to Gibbs Free Energy 0.428141 Eh
Sum of electronic and zero-point Energies -770.777845 Eh
Sum of electronic and thermal Energies -770.755442 Eh
Sum of electronic and thermal Enthalpies -770.754498 Eh
Sum of electronic and thermal Free Energies -770.831606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 -2.1323 0.0003 2.1323

Quadrupole moment

XX YY ZZ XY XZ YZ
161.6595 -91.9447 -99.6337 0.0033 -0.9818 -0.0003

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