GENERAL INFO

Title: 000289488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N6
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: -946.597055751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9680 -3.1395 -0.5506 3.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0112 -107.4079 -123.6877 5.3412 9.4112 4.3883

JOB |

Energies

Energy Value Units
SCF Done: -946.597063493 Eh
Zero-point correction 0.300922 Eh
Thermal correction to Energy 0.319483 Eh
Thermal correction to Enthalpy 0.320427 Eh
Thermal correction to Gibbs Free Energy 0.251576 Eh
Sum of electronic and zero-point Energies -946.296141 Eh
Sum of electronic and thermal Energies -946.277580 Eh
Sum of electronic and thermal Enthalpies -946.276636 Eh
Sum of electronic and thermal Free Energies -946.345487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0847 3.5391 -0.5768 3.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7642 -112.1329 -124.9775 -11.2552 -5.7757 -4.7050

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