GENERAL INFO

Title: 000270900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N4
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: -760.993273366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0104 -1.8789 1.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1340 -97.9973 -110.0042 0.0703 0.0018 -0.0562

JOB |

Energies

Energy Value Units
SCF Done: -760.993274812 Eh
Zero-point correction 0.279066 Eh
Thermal correction to Energy 0.294036 Eh
Thermal correction to Enthalpy 0.294980 Eh
Thermal correction to Gibbs Free Energy 0.234970 Eh
Sum of electronic and zero-point Energies -760.714209 Eh
Sum of electronic and thermal Energies -760.699239 Eh
Sum of electronic and thermal Enthalpies -760.698295 Eh
Sum of electronic and thermal Free Energies -760.758305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 0.0041 1.8790 1.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1344 -97.9966 -110.0999 -0.0894 -0.0015 -0.0161

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