GENERAL INFO

Title: 000192453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 6
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: -948.926109042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2676 -4.1793 1.2057 4.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4881 -123.8403 -133.0065 -3.0430 -2.6135 0.7481

JOB |

Energies

Energy Value Units
SCF Done: -948.926084241 Eh
Zero-point correction 0.343300 Eh
Thermal correction to Energy 0.362270 Eh
Thermal correction to Enthalpy 0.363214 Eh
Thermal correction to Gibbs Free Energy 0.296198 Eh
Sum of electronic and zero-point Energies -948.582784 Eh
Sum of electronic and thermal Energies -948.563814 Eh
Sum of electronic and thermal Enthalpies -948.562870 Eh
Sum of electronic and thermal Free Energies -948.629886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2711 4.2243 1.0355 4.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6930 -124.0275 -132.6839 -3.7885 2.9481 -0.8553

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