GENERAL INFO

Title: 000157037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -765.774093041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 0.0037 -0.0023 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8890 -105.0135 -106.0832 9.7726 7.4608 1.6846

JOB |

Energies

Energy Value Units
SCF Done: -765.774165908 Eh
Zero-point correction 0.360296 Eh
Thermal correction to Energy 0.380460 Eh
Thermal correction to Enthalpy 0.381404 Eh
Thermal correction to Gibbs Free Energy 0.312670 Eh
Sum of electronic and zero-point Energies -765.413870 Eh
Sum of electronic and thermal Energies -765.393706 Eh
Sum of electronic and thermal Enthalpies -765.392762 Eh
Sum of electronic and thermal Free Energies -765.461496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -0.0045 0.0019 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6669 -101.7634 -105.5545 -5.8741 -7.5039 3.7137

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