GENERAL INFO

Title: 000002178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -762.661476693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2656 -0.2384 1.5156 12.3612

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2160 -87.2929 -98.0019 -2.6251 2.5198 3.6074

JOB |

Energies

Energy Value Units
SCF Done: -762.661472528 Eh
Zero-point correction 0.310657 Eh
Thermal correction to Energy 0.328396 Eh
Thermal correction to Enthalpy 0.329340 Eh
Thermal correction to Gibbs Free Energy 0.262424 Eh
Sum of electronic and zero-point Energies -762.350816 Eh
Sum of electronic and thermal Energies -762.333077 Eh
Sum of electronic and thermal Enthalpies -762.332133 Eh
Sum of electronic and thermal Free Energies -762.399049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4620 0.4344 1.3578 12.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6862 -86.2805 -99.6023 0.2111 -2.8048 -0.4647

Report data Creative Commons License
This HTML file Creative Commons License