GENERAL INFO

Title: 000117970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -723.060245940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 -0.0122 3.2135 3.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5221 -92.1194 -96.9815 5.9254 0.0540 0.0227

JOB |

Energies

Energy Value Units
SCF Done: -723.060247846 Eh
Zero-point correction 0.271510 Eh
Thermal correction to Energy 0.288056 Eh
Thermal correction to Enthalpy 0.289001 Eh
Thermal correction to Gibbs Free Energy 0.228667 Eh
Sum of electronic and zero-point Energies -722.788737 Eh
Sum of electronic and thermal Energies -722.772191 Eh
Sum of electronic and thermal Enthalpies -722.771247 Eh
Sum of electronic and thermal Free Energies -722.831581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0241 -3.2144 3.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3465 -93.2992 -96.9274 -3.2698 -0.0187 -0.0182

Report data Creative Commons License
This HTML file Creative Commons License