GENERAL INFO

Title: 000298478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187481
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: -761.021872087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8213 -1.1017 -0.3292 9.8884

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8379 -93.3296 -111.2186 4.2333 -0.8824 0.3767

JOB |

Energies

Energy Value Units
SCF Done: -761.021840779 Eh
Zero-point correction 0.273651 Eh
Thermal correction to Energy 0.290902 Eh
Thermal correction to Enthalpy 0.291846 Eh
Thermal correction to Gibbs Free Energy 0.226730 Eh
Sum of electronic and zero-point Energies -760.748190 Eh
Sum of electronic and thermal Energies -760.730939 Eh
Sum of electronic and thermal Enthalpies -760.729995 Eh
Sum of electronic and thermal Free Energies -760.795111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7886 1.4028 -0.0052 9.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5327 -93.6387 -111.2688 4.6008 0.1288 -0.0298

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