GENERAL INFO

Title: 000002463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -760.997614292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6871 -5.5654 -2.2262 6.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7707 -103.4917 -111.2960 -0.5201 -1.2491 1.6725

JOB |

Energies

Energy Value Units
SCF Done: -760.997617112 Eh
Zero-point correction 0.271384 Eh
Thermal correction to Energy 0.288829 Eh
Thermal correction to Enthalpy 0.289773 Eh
Thermal correction to Gibbs Free Energy 0.224722 Eh
Sum of electronic and zero-point Energies -760.726234 Eh
Sum of electronic and thermal Energies -760.708788 Eh
Sum of electronic and thermal Enthalpies -760.707844 Eh
Sum of electronic and thermal Free Energies -760.772896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7709 5.9700 0.0118 6.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8783 -103.9754 -111.3825 0.1562 -0.0081 0.0611

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