GENERAL INFO

Title: 000298476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187490
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: -761.038286070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6413 -1.3220 0.3893 9.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6788 -93.1181 -111.1107 3.9226 1.9435 1.0712

JOB |

Energies

Energy Value Units
SCF Done: -761.038274300 Eh
Zero-point correction 0.273490 Eh
Thermal correction to Energy 0.290880 Eh
Thermal correction to Enthalpy 0.291824 Eh
Thermal correction to Gibbs Free Energy 0.227091 Eh
Sum of electronic and zero-point Energies -760.764785 Eh
Sum of electronic and thermal Energies -760.747395 Eh
Sum of electronic and thermal Enthalpies -760.746450 Eh
Sum of electronic and thermal Free Energies -760.811184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5871 1.7157 0.0072 9.7394

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7549 -93.4985 -111.2970 4.4811 -0.0475 -0.0105

Report data Creative Commons License
This HTML file Creative Commons License