GENERAL INFO

Title: 000284632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4
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: -877.597318055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4670 -7.1100 -0.0542 7.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0033 -143.9296 -115.0465 14.3691 0.1411 -0.2439

JOB |

Energies

Energy Value Units
SCF Done: -877.597424866 Eh
Zero-point correction 0.342845 Eh
Thermal correction to Energy 0.357855 Eh
Thermal correction to Enthalpy 0.358799 Eh
Thermal correction to Gibbs Free Energy 0.300854 Eh
Sum of electronic and zero-point Energies -877.254580 Eh
Sum of electronic and thermal Energies -877.239570 Eh
Sum of electronic and thermal Enthalpies -877.238626 Eh
Sum of electronic and thermal Free Energies -877.296570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2325 -7.1875 -0.0037 7.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4911 -145.7762 -115.0434 14.4218 0.0342 -0.0256

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