GENERAL INFO

Title: 000281095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4
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: -875.218655909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1195 -1.0534 0.9224 4.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4344 -116.2662 -117.9562 3.4787 -1.5261 -13.6097

JOB |

Energies

Energy Value Units
SCF Done: -875.218638369 Eh
Zero-point correction 0.292940 Eh
Thermal correction to Energy 0.310219 Eh
Thermal correction to Enthalpy 0.311163 Eh
Thermal correction to Gibbs Free Energy 0.247325 Eh
Sum of electronic and zero-point Energies -874.925699 Eh
Sum of electronic and thermal Energies -874.908420 Eh
Sum of electronic and thermal Enthalpies -874.907475 Eh
Sum of electronic and thermal Free Energies -874.971313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0988 -1.4582 -0.0041 4.3505

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6358 -103.5894 -130.6929 -3.7251 0.7408 1.2235

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