GENERAL INFO

Title: 000060717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45366
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: -948.924805722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2643 -0.5393 -0.0213 2.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0014 -129.7223 -126.9851 -1.5052 -0.9152 -3.8463

JOB |

Energies

Energy Value Units
SCF Done: -948.924772503 Eh
Zero-point correction 0.344580 Eh
Thermal correction to Energy 0.363679 Eh
Thermal correction to Enthalpy 0.364623 Eh
Thermal correction to Gibbs Free Energy 0.296830 Eh
Sum of electronic and zero-point Energies -948.580192 Eh
Sum of electronic and thermal Energies -948.561093 Eh
Sum of electronic and thermal Enthalpies -948.560149 Eh
Sum of electronic and thermal Free Energies -948.627943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3150 -0.2458 0.0346 2.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4813 -127.3294 -128.6929 2.5284 -2.2955 3.7449

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